 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer01_STD_wB97XD_def2SVPD.in
 Output=11_L-cysteine_conformer01_STD_wB97XD_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/Gau-15613.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     15615.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                13-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=48GB
 %chk=11_L-cysteine_conformer01_STD_wB97XD_def2SVPD
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Fri Aug 13 11:07:35 2021, MaxMem=  6442450944 cpu:               1.0 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer01_STD_wB97XD_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -1.038368000000      0.050355000000      0.973144000000
  S                                                -1.995843000000     -0.295319000000     -0.543653000000
  C                                                 0.363508000000      0.594497000000      0.695573000000
  N                                                 0.423962000000      1.801216000000     -0.127846000000
  C                                                 1.257054000000     -0.497668000000      0.075532000000
  O                                                 1.175185000000     -1.658561000000      0.374863000000
  O                                                 2.147652000000     -0.028506000000     -0.799987000000
  H                                                 0.830827000000      0.823589000000      1.659371000000
  H                                                -0.978162000000     -0.853759000000      1.573271000000
  H                                                -1.621949000000      0.791783000000      1.518928000000
  H                                                 1.947126000000      0.931990000000     -0.883214000000
  H                                                -0.300279000000      1.767801000000     -0.840577000000
  H                                                 0.299163000000      2.642352000000      0.418972000000
  H                                                -1.286825000000     -1.373729000000     -0.917887000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Fri Aug 13 11:07:35 2021, MaxMem=  6442450944 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.038368    0.050355    0.973144
      2         16           0       -1.995843   -0.295319   -0.543653
      3          6           0        0.363508    0.594497    0.695573
      4          7           0        0.423962    1.801216   -0.127846
      5          6           0        1.257054   -0.497668    0.075532
      6          8           0        1.175185   -1.658561    0.374863
      7          8           0        2.147652   -0.028506   -0.799987
      8          1           0        0.830827    0.823589    1.659371
      9          1           0       -0.978162   -0.853759    1.573271
     10          1           0       -1.621949    0.791783    1.518928
     11          1           0        1.947126    0.931990   -0.883214
     12          1           0       -0.300279    1.767801   -0.840577
     13          1           0        0.299163    2.642352    0.418972
     14          1           0       -1.286825   -1.373729   -0.917887
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.826724   0.000000
     3  C    1.529180   2.809625   0.000000
     4  N    2.533003   3.228593   1.462137   0.000000
     5  C    2.524876   3.317480   1.541330   2.453624   0.000000
     6  O    2.859747   3.571767   2.416184   3.575907   1.201655
     7  O    3.647045   4.159982   2.409980   2.602069   1.334096
     8  H    2.136045   3.754375   1.095343   2.077363   2.106166
     9  H    1.086830   2.414311   2.160527   3.450890   2.714077
    10  H    1.090029   2.361319   2.158443   2.813640   3.469111
    11  H    3.624434   4.143500   2.261485   1.909493   1.854539
    12  H    2.604607   2.686925   2.043774   1.016675   2.897739
    13  H    2.968930   3.850144   2.067452   1.010987   3.300793
    14  H    2.380282   1.343773   3.033276   3.692050   2.868045
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.232273   0.000000
     8  H    2.815957   2.916939   0.000000
     9  H    2.592449   4.010500   2.468471   0.000000
    10  H    3.890634   4.501126   2.456999   1.767830   0.000000
    11  H    2.981544   0.984728   2.778959   4.216696   4.304444
    12  H    3.923550   3.036566   2.901840   3.627501   2.875185
    13  H    4.389443   3.469331   2.264764   3.897019   2.885339
    14  H    2.795322   3.690414   3.994360   2.563496   3.277166
                   11         12         13         14
    11  H    0.000000
    12  H    2.398172   0.000000
    13  H    2.708654   1.646400   0.000000
    14  H    3.971899   3.293700   4.520117   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.96D-17
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.038368    0.050355    0.973144
      2         16           0       -1.995843   -0.295319   -0.543653
      3          6           0        0.363508    0.594497    0.695573
      4          7           0        0.423962    1.801216   -0.127846
      5          6           0        1.257054   -0.497668    0.075532
      6          8           0        1.175185   -1.658561    0.374863
      7          8           0        2.147652   -0.028506   -0.799987
      8          1           0        0.830827    0.823589    1.659371
      9          1           0       -0.978162   -0.853759    1.573271
     10          1           0       -1.621949    0.791783    1.518928
     11          1           0        1.947126    0.931990   -0.883214
     12          1           0       -0.300279    1.767801   -0.840577
     13          1           0        0.299162    2.642352    0.418972
     14          1           0       -1.286825   -1.373729   -0.917887
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           3.0883872           1.5855371           1.3175751
 Leave Link  202 at Fri Aug 13 11:07:35 2021, MaxMem=  6442450944 cpu:               0.1 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       385.8531241237 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0072070782 Hartrees.
 Nuclear repulsion after empirical dispersion term =      385.8459170455 Hartrees.
 Leave Link  301 at Fri Aug 13 11:07:37 2021, MaxMem=  6442450944 cpu:               6.9 elap:               0.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  4.42D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Fri Aug 13 11:07:37 2021, MaxMem=  6442450944 cpu:               2.4 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Fri Aug 13 11:07:37 2021, MaxMem=  6442450944 cpu:               0.6 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer01_STD_wB97XD_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000   -0.000000   -0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Fri Aug 13 11:07:38 2021, MaxMem=  6442450944 cpu:               2.6 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  6442450944 LenX=  6442347460 LenY=  6442297290
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.502605956858    
 DIIS: error= 3.46D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.502605956858     IErMin= 1 ErrMin= 3.46D-03
 ErrMax= 3.46D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.401 Goal=   None    Shift=    0.000
 GapD=    0.401 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.19D-03 MaxDP=1.15D-01              OVMax= 1.56D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.19D-03    CP:  1.00D+00
 E= -721.512226828147     Delta-E=       -0.009620871289 Rises=F Damp=F
 DIIS: error= 8.41D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.512226828147     IErMin= 2 ErrMin= 8.41D-04
 ErrMax= 8.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-04 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03
 Coeff-Com: -0.342D-02 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.339D-02 0.100D+01
 Gap=     0.393 Goal=   None    Shift=    0.000
 RMSDP=7.37D-04 MaxDP=2.15D-02 DE=-9.62D-03 OVMax= 6.06D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.33D-04    CP:  9.97D-01  1.14D+00
 E= -721.512588547694     Delta-E=       -0.000361719547 Rises=F Damp=F
 DIIS: error= 6.35D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -721.512588547694     IErMin= 3 ErrMin= 6.35D-04
 ErrMax= 6.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-04 BMatP= 4.10D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.35D-03
 Coeff-Com: -0.469D-01 0.468D+00 0.579D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.466D-01 0.465D+00 0.582D+00
 Gap=     0.394 Goal=   None    Shift=    0.000
 RMSDP=1.40D-04 MaxDP=4.11D-03 DE=-3.62D-04 OVMax= 2.76D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.93D-05    CP:  9.97D-01  1.16D+00  9.98D-01
 E= -721.512799963309     Delta-E=       -0.000211415615 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.512799963309     IErMin= 4 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-06 BMatP= 2.99D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com: -0.142D-01 0.761D-01 0.161D+00 0.777D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.141D-01 0.760D-01 0.161D+00 0.777D+00
 Gap=     0.393 Goal=   None    Shift=    0.000
 RMSDP=6.53D-05 MaxDP=3.28D-03 DE=-2.11D-04 OVMax= 8.03D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.63D-05    CP:  9.96D-01  1.17D+00  1.09D+00  1.17D+00
 E= -721.512807921183     Delta-E=       -0.000007957874 Rises=F Damp=F
 DIIS: error= 5.51D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.512807921183     IErMin= 5 ErrMin= 5.51D-05
 ErrMax= 5.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 8.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-02-0.372D-01-0.304D-01 0.315D+00 0.751D+00
 Coeff:      0.120D-02-0.372D-01-0.304D-01 0.315D+00 0.751D+00
 Gap=     0.393 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=5.92D-04 DE=-7.96D-06 OVMax= 3.56D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.19D-05    CP:  9.96D-01  1.17D+00  1.11D+00  1.22D+00  9.92D-01
 E= -721.512809929431     Delta-E=       -0.000002008248 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.512809929431     IErMin= 6 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 1.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-02-0.174D-01-0.185D-01 0.792D-01 0.279D+00 0.677D+00
 Coeff:      0.111D-02-0.174D-01-0.185D-01 0.792D-01 0.279D+00 0.677D+00
 Gap=     0.393 Goal=   None    Shift=    0.000
 RMSDP=5.18D-06 MaxDP=2.65D-04 DE=-2.01D-06 OVMax= 1.19D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.52D-06    CP:  9.96D-01  1.17D+00  1.12D+00  1.24D+00  1.05D+00
                    CP:  1.07D+00
 E= -721.512810051908     Delta-E=       -0.000000122476 Rises=F Damp=F
 DIIS: error= 7.05D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.512810051908     IErMin= 7 ErrMin= 7.05D-06
 ErrMax= 7.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 1.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-03-0.176D-02-0.272D-02-0.142D-01 0.300D-02 0.280D+00
 Coeff-Com:  0.735D+00
 Coeff:      0.279D-03-0.176D-02-0.272D-02-0.142D-01 0.300D-02 0.280D+00
 Coeff:      0.735D+00
 Gap=     0.393 Goal=   None    Shift=    0.000
 RMSDP=2.12D-06 MaxDP=1.39D-04 DE=-1.22D-07 OVMax= 7.73D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  9.96D-01  1.17D+00  1.12D+00  1.25D+00  1.07D+00
                    CP:  1.17D+00  1.18D+00
 E= -721.512810076219     Delta-E=       -0.000000024311 Rises=F Damp=F
 DIIS: error= 3.64D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.512810076219     IErMin= 8 ErrMin= 3.64D-06
 ErrMax= 3.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-09 BMatP= 2.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-04 0.173D-02 0.157D-02-0.192D-01-0.417D-01 0.200D-01
 Coeff-Com:  0.357D+00 0.681D+00
 Coeff:     -0.185D-04 0.173D-02 0.157D-02-0.192D-01-0.417D-01 0.200D-01
 Coeff:      0.357D+00 0.681D+00
 Gap=     0.393 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=7.93D-05 DE=-2.43D-08 OVMax= 2.49D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.93D-07    CP:  9.96D-01  1.17D+00  1.12D+00  1.25D+00  1.08D+00
                    CP:  1.22D+00  1.30D+00  1.15D+00
 E= -721.512810081063     Delta-E=       -0.000000004844 Rises=F Damp=F
 DIIS: error= 6.22D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.512810081063     IErMin= 9 ErrMin= 6.22D-07
 ErrMax= 6.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 4.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-04 0.836D-03 0.895D-03-0.563D-02-0.155D-01-0.293D-01
 Coeff-Com:  0.400D-01 0.220D+00 0.788D+00
 Coeff:     -0.398D-04 0.836D-03 0.895D-03-0.563D-02-0.155D-01-0.293D-01
 Coeff:      0.400D-01 0.220D+00 0.788D+00
 Gap=     0.393 Goal=   None    Shift=    0.000
 RMSDP=5.00D-07 MaxDP=4.74D-05 DE=-4.84D-09 OVMax= 1.01D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.05D-07    CP:  9.96D-01  1.17D+00  1.12D+00  1.25D+00  1.08D+00
                    CP:  1.24D+00  1.38D+00  1.31D+00  1.27D+00
 E= -721.512810081504     Delta-E=       -0.000000000441 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.512810081504     IErMin=10 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 2.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-04 0.490D-04 0.704D-04 0.660D-03 0.755D-03-0.872D-02
 Coeff-Com: -0.263D-01-0.267D-01 0.195D+00 0.866D+00
 Coeff:     -0.111D-04 0.490D-04 0.704D-04 0.660D-03 0.755D-03-0.872D-02
 Coeff:     -0.263D-01-0.267D-01 0.195D+00 0.866D+00
 Gap=     0.393 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=1.24D-05 DE=-4.41D-10 OVMax= 3.54D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.17D-08    CP:  9.96D-01  1.17D+00  1.12D+00  1.25D+00  1.08D+00
                    CP:  1.24D+00  1.39D+00  1.36D+00  1.39D+00  1.09D+00
 E= -721.512810081580     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 4.69D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.512810081580     IErMin=11 ErrMin= 4.69D-08
 ErrMax= 4.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 2.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-05-0.786D-04-0.899D-04 0.672D-03 0.168D-02 0.158D-02
 Coeff-Com: -0.790D-02-0.267D-01-0.425D-01 0.136D+00 0.937D+00
 Coeff:      0.262D-05-0.786D-04-0.899D-04 0.672D-03 0.168D-02 0.158D-02
 Coeff:     -0.790D-02-0.267D-01-0.425D-01 0.136D+00 0.937D+00
 Gap=     0.393 Goal=   None    Shift=    0.000
 RMSDP=5.29D-08 MaxDP=4.64D-06 DE=-7.55D-11 OVMax= 1.45D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  9.96D-01  1.17D+00  1.12D+00  1.25D+00  1.08D+00
                    CP:  1.24D+00  1.40D+00  1.38D+00  1.44D+00  1.18D+00
                    CP:  1.25D+00
 E= -721.512810081568     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 1.80D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -721.512810081580     IErMin=12 ErrMin= 1.80D-08
 ErrMax= 1.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 1.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-05-0.263D-04-0.319D-04 0.138D-03 0.408D-03 0.122D-02
 Coeff-Com:  0.164D-03-0.529D-02-0.308D-01-0.449D-01 0.292D+00 0.787D+00
 Coeff:      0.164D-05-0.263D-04-0.319D-04 0.138D-03 0.408D-03 0.122D-02
 Coeff:      0.164D-03-0.529D-02-0.308D-01-0.449D-01 0.292D+00 0.787D+00
 Gap=     0.393 Goal=   None    Shift=    0.000
 RMSDP=9.65D-09 MaxDP=4.25D-07 DE= 1.14D-11 OVMax= 5.00D-07

 SCF Done:  E(RwB97XD) =  -721.512810082     A.U. after   12 cycles
            NFock= 12  Conv=0.97D-08     -V/T= 2.0059
 KE= 7.172550187309D+02 PE=-2.473352763350D+03 EE= 6.487390174925D+02
 Leave Link  502 at Fri Aug 13 11:08:31 2021, MaxMem=  6442450944 cpu:             420.5 elap:              52.8
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.27021409D+02

 Leave Link  801 at Fri Aug 13 11:08:32 2021, MaxMem=  6442450944 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    6442450944 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 2.33D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 1.71D-01 1.09D-01.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 2.30D-02 3.04D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 1.99D-03 8.97D-03.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 1.12D-04 1.98D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 2.97D-06 3.55D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 9.03D-08 6.17D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 1.97D-09 8.27D-06.
     11 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 3.74D-11 9.07D-07.
      9 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 6.21D-13 1.26D-07.
      2 vectors produced by pass 10 Test12= 9.44D-14 8.33D-09 XBig12= 9.80D-15 1.24D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   110 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.780529D+02
      2  0.305777D+01  0.758865D+02
      3 -0.288837D+00 -0.394417D+00  0.682973D+02
 Isotropic polarizability for W=    0.088559       74.08 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.609125D+02 -0.194868D+02 -0.347201D+02
      2   0.306770D+02  0.141290D+02  0.120518D+02
      3   0.302355D+02  0.535777D+01  0.226682D+02
      4  -0.252997D+01 -0.133464D+02 -0.122808D+02
      5  -0.226238D+02 -0.139676D+02 -0.410046D+02
      6  -0.220807D+01  0.917059D+01  0.121680D+02
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.299275D+00 -0.190886D+01 -0.364001D+01
      2  -0.168605D+02 -0.755204D+01 -0.287384D+02
      3   0.132146D+02  0.876822D+01  0.713823D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.168685D+01 -0.288124D+01 -0.681028D+01
      2  -0.120963D+02 -0.100727D+02 -0.712401D+02
      3   0.169568D+02  0.440234D+02  0.117596D+02
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.628618D+00  0.282016D+01 -0.112533D+01
      2   0.282016D+01  0.120058D+01  0.159045D+01
      3  -0.112533D+01  0.159045D+01 -0.686496D+00
 OR G Eigenvalues:    -3.7944     0.3172     3.3627  Iso=     0.0382
 Eigenvectors:
   (1)   0.664517  -0.539740   0.516815
   (2)  -0.522314   0.159129   0.837775
   (3)   0.534420   0.826655   0.176170
 w=    0.088559 a.u., Optical Rotation Beta=      0.0382 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =       15.98 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 5.44D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 8.03D+02
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 3.91D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 4.86D-02 3.45D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 1.69D-03 6.72D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 1.91D-05 5.00D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 2.16D-07 5.96D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 1.70D-09 5.17D-06.
     30 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 1.05D-11 3.90D-07.
     30 vectors produced by pass  7 Test12= 1.57D-14 2.78D-09 XBig12= 5.88D-14 2.94D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.33D-15
 Solved reduced A of dimension   240 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 1.97D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 1.97D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.27D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.780529D+02  0.305777D+01 -0.288837D+00
      2   0.305777D+01  0.758865D+02 -0.394417D+00
      3  -0.288837D+00 -0.394417D+00  0.682973D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.299275D+00 -0.190886D+01 -0.364001D+01
      2  -0.168605D+02 -0.755204D+01 -0.287384D+02
      3   0.132146D+02  0.876822D+01  0.713823D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.609125D+02 -0.194868D+02 -0.347201D+02
      2   0.306770D+02  0.141290D+02  0.120518D+02
      3   0.302355D+02  0.535777D+01  0.226682D+02
      4  -0.252997D+01 -0.133464D+02 -0.122808D+02
      5  -0.226238D+02 -0.139676D+02 -0.410046D+02
      6  -0.220807D+01  0.917059D+01  0.121680D+02
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.727393D+00 -0.107993D+01  0.239742D+01 -0.102941D+01  0.110251D+01
      2  -0.107993D+01  0.125833D+01  0.241076D+01  0.110251D+01  0.167579D+00
      3   0.239742D+01  0.241076D+01  0.474604D+01  0.260757D+01 -0.327721D+01
                 6             7             8             9            10 
      1   0.260757D+01  0.489388D+01  0.327273D+01  0.449129D+01 -0.863354D+01
      2  -0.327721D+01  0.327273D+01 -0.881975D+00  0.157590D+01  0.650746D+00
      3   0.282846D+01  0.449129D+01  0.157590D+01  0.313919D+01 -0.306572D+01
                11            12            13            14            15 
      1   0.650746D+00 -0.306572D+01  0.262940D+01 -0.400865D+01 -0.921630D+00
      2  -0.393166D+01 -0.726145D+00 -0.400865D+01  0.260143D+01  0.294759D+00
      3  -0.726145D+00 -0.485874D+01 -0.921630D+00  0.294759D+00  0.241461D-01
                16            17            18            19            20 
      1  -0.443323D+01 -0.187055D+01 -0.586941D+01  0.346179D+00  0.222621D+01
      2  -0.187055D+01  0.453784D+00 -0.936597D+00  0.222621D+01 -0.112634D+01
      3  -0.586941D+01 -0.936597D+00 -0.743719D+01 -0.167784D+01 -0.186685D+01
                21            22            23            24            25 
      1  -0.167784D+01  0.172719D+01 -0.149947D+01 -0.111025D+01 -0.272077D+01
      2  -0.186685D+01 -0.149947D+01 -0.576606D+00  0.132378D+01 -0.189642D+01
      3  -0.212101D+01 -0.111025D+01  0.132378D+01 -0.736655D+00 -0.328390D+01
                26            27            28            29            30 
      1  -0.189642D+01 -0.328390D+01  0.215298D+01  0.120813D+01  0.109976D+01
      2   0.370083D+00 -0.176716D+01  0.120813D+01  0.367458D+01 -0.694677D-02
      3  -0.176716D+01 -0.429653D+01  0.109976D+01 -0.694677D-02  0.154937D+01
                31            32            33            34            35 
      1   0.825105D+00  0.264243D+01 -0.886392D-01  0.194591D+01  0.712200D+00
      2   0.264243D+01 -0.203182D+00 -0.283378D+01  0.712200D+00 -0.289396D+01
      3  -0.886392D-01 -0.283378D+01  0.988900D-02  0.193642D+01 -0.745545D-02
                36            37            38            39            40 
      1   0.193642D+01  0.723229D+00 -0.147274D+01  0.706635D+00 -0.376798D+00
      2  -0.745545D-02 -0.147274D+01  0.167018D+01  0.831278D+00  0.569196D+00
      3   0.478664D-01  0.706635D+00  0.831278D+00  0.526003D+00  0.715756D+00
                41            42            43            44            45 
      1   0.569196D+00  0.715756D+00 -0.663869D+00  0.138845D+01 -0.638719D-01
      2   0.512738D+01 -0.206620D+01  0.138845D+01 -0.262623D+01  0.271704D+00
      3  -0.206620D+01  0.406142D+00 -0.638719D-01  0.271704D+00 -0.138702D+00
                46            47            48            49            50 
      1  -0.178806D+00 -0.268707D+01  0.665261D+00 -0.374756D+01  0.962060D+00
      2  -0.268707D+01  0.348291D+00 -0.550320D+00  0.962060D+00 -0.124964D+02
      3   0.665261D+00 -0.550320D+00 -0.127094D+00 -0.174212D-01  0.235621D+01
                51            52            53            54            55 
      1  -0.174212D-01  0.141298D+01 -0.651727D+00  0.189940D+00  0.566219D+01
      2   0.235621D+01 -0.651727D+00  0.180290D+01 -0.284485D+01  0.384121D+00
      3  -0.266712D+01  0.189940D+00 -0.284485D+01  0.211896D+01 -0.238431D+01
                56            57            58            59            60 
      1   0.384121D+00 -0.238431D+01 -0.204290D+01  0.280422D+01  0.827849D+00
      2   0.103680D+01 -0.202944D+00  0.280422D+01 -0.350503D+01 -0.571384D+00
      3  -0.202944D+00  0.126826D+01  0.827849D+00 -0.571384D+00 -0.626028D+00
                61            62            63            64            65 
      1  -0.183181D+01 -0.272238D+00  0.225515D+01  0.217248D+01  0.279469D+00
      2  -0.272238D+00  0.467552D+00  0.324196D+00  0.279469D+00  0.903122D+00
      3   0.225515D+01  0.324196D+00 -0.315705D+01  0.233153D+01  0.933597D+00
                66            67            68            69            70 
      1   0.233153D+01  0.222845D+00  0.113092D+01  0.710714D+00  0.332245D+01
      2   0.933597D+00  0.113092D+01  0.150998D+01  0.129784D+01  0.974773D+00
      3   0.227460D+01  0.710714D+00  0.129784D+01  0.112790D+01  0.291040D+01
                71            72            73            74            75 
      1   0.974773D+00  0.291040D+01  0.518715D+00 -0.658108D+00  0.611326D+00
      2   0.170793D+01  0.187156D+01 -0.658108D+00 -0.412862D+00 -0.107352D+00
      3   0.187156D+01  0.728082D+01  0.611326D+00 -0.107352D+00 -0.282281D+00
                76            77            78            79            80 
      1  -0.176785D+01 -0.411624D+00 -0.619197D+00  0.511488D+00 -0.174577D+00
      2  -0.411624D+00 -0.346021D+01  0.264599D+01 -0.174577D+00  0.175512D+01
      3  -0.619197D+00  0.264599D+01 -0.429851D+01 -0.258254D+00 -0.214333D+01
                81            82            83            84            85 
      1  -0.258254D+00 -0.270577D+01  0.143887D+01  0.142962D+01  0.221518D+01
      2  -0.214333D+01  0.143887D+01 -0.146591D+01 -0.141705D+01 -0.141323D+01
      3   0.398408D+01  0.142962D+01 -0.141705D+01 -0.277434D+01 -0.124102D+01
                86            87            88            89            90 
      1  -0.141323D+01 -0.124102D+01  0.986036D+00 -0.923586D+00 -0.207977D+01
      2   0.313269D+01  0.256427D+01 -0.923586D+00  0.150018D+01  0.153957D+01
      3   0.256427D+01  0.254099D+01 -0.207977D+01  0.153957D+01  0.305170D+01
                91            92            93            94            95 
      1   0.777851D+00  0.142203D+01  0.616806D-01  0.362891D+01 -0.890100D+00
      2   0.142203D+01 -0.396765D+00 -0.336780D+00 -0.890100D+00  0.483876D+01
      3   0.616806D-01 -0.336780D+00  0.260403D+00 -0.139201D+01 -0.538498D+00
                96            97            98            99           100 
      1  -0.139201D+01 -0.411876D+00 -0.440839D+00  0.682143D+00 -0.306378D+01
      2  -0.538498D+00 -0.440839D+00 -0.660236D+00  0.611482D+00 -0.105248D+01
      3   0.151324D+01  0.682143D+00  0.611482D+00 -0.138413D+01 -0.177251D+01
               101           102           103           104           105 
      1  -0.105248D+01 -0.177251D+01 -0.106894D+01 -0.178464D+01  0.228793D-01
      2  -0.301407D+01  0.299140D+00 -0.178464D+01 -0.216508D+00 -0.705324D+00
      3   0.299140D+00 -0.143825D+01  0.228793D-01 -0.705324D+00  0.361320D+00
               106           107           108           109           110 
      1  -0.330835D+01 -0.614683D+00 -0.115802D+01  0.313370D+00  0.837070D+00
      2  -0.614683D+00 -0.223635D+01  0.101408D+01  0.837070D+00 -0.112038D+01
      3  -0.115802D+01  0.101408D+01 -0.291120D+01 -0.635859D-02 -0.586688D-01
               111           112           113           114           115 
      1  -0.635859D-02  0.140828D+01 -0.840191D+00 -0.194266D+00  0.572204D+00
      2  -0.586688D-01 -0.840191D+00  0.848951D+01  0.198788D+01 -0.411106D-01
      3   0.486757D-01 -0.194266D+00  0.198788D+01  0.155401D+01 -0.123731D+00
               116           117           118           119           120 
      1  -0.411106D-01 -0.123731D+00  0.118751D+01 -0.149632D+01 -0.396487D+00
      2   0.377317D+01  0.181788D+01 -0.149632D+01  0.257668D+01  0.798288D+00
      3   0.181788D+01  0.136963D+01 -0.396487D+00  0.798288D+00  0.928357D+00
               121           122           123           124           125 
      1  -0.262347D+01  0.163657D+01  0.699675D+00 -0.275045D+00  0.537584D+00
      2   0.163657D+01 -0.540941D+01 -0.247833D+01  0.537584D+00 -0.253198D+01
      3   0.699675D+00 -0.247833D+01 -0.203779D+01  0.371624D+00 -0.132698D+01
               126 
      1   0.371624D+00
      2  -0.132698D+01
      3  -0.166744D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.301734D+01  0.718412D+00  0.456883D+01 -0.214322D+01 -0.135246D+01
      2   0.505670D+01  0.160737D+01 -0.485679D+01  0.111191D+01  0.260199D+01
      3  -0.227899D+01  0.915560D+00  0.137076D+01  0.749161D+01  0.458546D+01
                 6             7             8             9            10 
      1  -0.946746D+01  0.417408D+01 -0.698343D+00  0.439632D+01 -0.365131D+01
      2  -0.799393D+01 -0.140585D+02 -0.523366D+01 -0.114538D+02  0.112732D+02
      3  -0.228868D+01  0.327218D+01 -0.450431D+00  0.202436D+01  0.411266D+01
                11            12            13            14            15 
      1   0.655734D+00 -0.334825D+01 -0.198924D+01 -0.671928D+01 -0.116338D+02
      2   0.626393D+01  0.218911D+02  0.687063D+01 -0.852637D+00  0.496559D+00
      3  -0.174294D+02 -0.241404D+01  0.387832D+00  0.100972D+02  0.301095D+01
                16            17            18            19            20 
      1   0.126072D+00  0.548722D+01 -0.841733D+00  0.406321D+01 -0.327733D+00
      2   0.206176D+01 -0.248577D+00  0.111893D+02 -0.594745D+01 -0.408924D+01
      3  -0.366011D+01  0.355001D+01  0.722686D+00 -0.891069D+00 -0.294301D+01
                21            22            23            24            25 
      1  -0.536222D+00 -0.284055D+00 -0.709068D+00  0.127423D+01  0.510812D+00
      2   0.145241D+01 -0.623091D+01  0.232948D-01 -0.138066D+01 -0.935499D+00
      3  -0.526619D+00  0.416580D+01  0.392980D+01  0.513755D+00  0.978585D+00
                26            27            28            29            30 
      1   0.633644D+01 -0.214719D+01 -0.538286D+01 -0.307713D+01 -0.424329D+01
      2  -0.167202D+01  0.938833D+00  0.323986D+01 -0.180934D+00  0.750599D+01
      3  -0.136513D+01 -0.610787D+00  0.627113D+01 -0.392679D+01  0.403410D+01
                31            32            33            34            35 
      1  -0.143463D+01  0.100577D+02 -0.317847D+01 -0.586938D+01  0.446251D+01
      2   0.198384D+01 -0.177171D+01  0.607625D+00  0.767975D+00  0.229007D+01
      3   0.451078D+01  0.352614D+01  0.208176D+01  0.488454D+01  0.604863D+01
                36            37            38            39            40 
      1   0.114337D+01 -0.117602D+01  0.314371D+01  0.815618D+00  0.358762D+01
      2  -0.891421D+00 -0.127234D+02  0.350115D+01 -0.768541D+00 -0.144595D+01
      3   0.363776D+01  0.661009D+01 -0.627201D+01 -0.861393D+00 -0.860690D+01
                41            42            43            44            45 
      1   0.178296D+01  0.580704D+01 -0.254785D+01  0.680538D+01 -0.250213D+01
      2   0.613452D+00  0.289691D+01 -0.121149D+02  0.346164D+01  0.906797D+01
      3  -0.101600D+02 -0.121237D+01  0.174817D+01 -0.220463D+01  0.792824D-01
                46            47            48            49            50 
      1   0.108125D+01 -0.206884D+00  0.490418D+00  0.724314D+00 -0.241486D+01
      2   0.348647D+01 -0.200304D+01  0.281832D+01  0.294699D+01  0.427068D+00
      3   0.305153D+01 -0.597580D+00  0.568004D+00  0.142138D+02  0.176978D+02
                51            52            53            54            55 
      1  -0.115319D+02  0.470067D+00  0.187204D+00  0.237478D+01  0.482594D+00
      2  -0.480671D+01 -0.913280D+00 -0.529952D+01  0.963348D+00  0.203507D+01
      3  -0.215278D+01 -0.158135D+01 -0.112901D+01  0.472333D+01 -0.769964D+00
                56            57            58            59            60 
      1  -0.414157D+01 -0.134377D+01 -0.403167D+01  0.750072D+01 -0.264358D+01
      2  -0.193549D+01  0.687442D+01 -0.832195D+00  0.752739D+00 -0.170444D+01
      3  -0.927362D+01  0.859686D+00 -0.625678D+01  0.149685D+02  0.193238D+01
                61            62            63            64            65 
      1   0.122694D+01  0.294522D+01  0.233139D+00 -0.952494D+00  0.125854D+01
      2   0.407398D+01 -0.116337D+01 -0.972285D+01 -0.147738D+01 -0.262781D+00
      3  -0.582854D+00  0.279710D+01 -0.130428D+01  0.134092D+01 -0.158179D+01
                66            67            68            69            70 
      1  -0.807830D+00  0.826544D+00  0.197255D+01 -0.554971D+00 -0.237298D+00
      2   0.228727D+00  0.458318D+00 -0.886729D+00  0.479782D+00 -0.450457D+01
      3   0.126957D+01  0.540511D+00 -0.107905D+01 -0.200539D+00  0.148013D+01
                71            72            73            74            75 
      1   0.229262D+01 -0.230047D+01 -0.823337D+00  0.548259D+00 -0.441642D+00
      2  -0.296888D+00  0.499546D+00 -0.324229D+01  0.668573D+00  0.399347D+00
      3  -0.864513D+00  0.771623D+00 -0.134142D+01 -0.888200D+00 -0.293891D+00
                76            77            78            79            80 
      1   0.384982D+00 -0.567535D+01  0.310096D+01 -0.132451D+00  0.494622D+01
      2   0.394029D+01 -0.255632D+01  0.569125D+01 -0.247765D+01  0.217793D+01
      3   0.188159D+01 -0.518508D+01  0.351349D+01 -0.758331D+00  0.182562D+01
                81            82            83            84            85 
      1  -0.318213D+01  0.178849D+01 -0.167762D+01 -0.908341D+00 -0.135950D+01
      2  -0.283966D+01  0.170154D+01 -0.853639D-01  0.298885D+01 -0.270029D+01
      3  -0.260149D+01  0.102315D+01 -0.318410D+01 -0.181485D+01  0.485398D+00
                86            87            88            89            90 
      1   0.378757D+01  0.131925D+01 -0.848216D+00  0.341208D+01  0.333975D+00
      2  -0.130980D+01 -0.185033D+01 -0.739618D+00 -0.646239D+00 -0.833844D+00
      3   0.399144D+01  0.305277D+01 -0.401034D+00  0.188573D+01  0.143279D+01
                91            92            93            94            95 
      1  -0.153132D+01  0.308122D+01 -0.773318D+00  0.399273D+01 -0.891560D+01
      2  -0.174973D+01  0.921565D+00 -0.711417D-02  0.102570D+01 -0.342194D+01
      3  -0.113880D+01  0.359308D+01  0.102446D+01  0.775010D+01 -0.183822D+02
                96            97            98            99           100 
      1   0.488062D-01 -0.718357D+00  0.172436D+01  0.681329D+00  0.706844D+01
      2   0.337612D+01 -0.106615D+01  0.165633D+01 -0.692688D+00 -0.480951D+01
      3  -0.542529D-01  0.173328D+00  0.168298D+00 -0.295358D+00 -0.104184D+02
               101           102           103           104           105 
      1   0.261075D+01  0.527526D+01  0.213133D+01  0.221809D+01 -0.227593D+00
      2  -0.138736D+01 -0.266908D+01 -0.216674D+01 -0.254348D+01 -0.838847D+00
      3  -0.448646D+01 -0.469563D+01 -0.268035D+01 -0.354238D+01  0.117326D+00
               106           107           108           109           110 
      1   0.527288D+01  0.123532D+01  0.565884D+01  0.532798D+00  0.531904D+00
      2  -0.571480D+01 -0.170016D+01 -0.144404D+01  0.215816D+00  0.204154D+00
      3  -0.884686D+01 -0.149368D+01 -0.308913D+01 -0.202748D+00  0.154088D+01
               111           112           113           114           115 
      1   0.304721D+00  0.108233D+01 -0.624870D+01 -0.550235D+01  0.386359D+00
      2   0.235517D-01 -0.159046D+00  0.165703D+01  0.796880D+00 -0.694341D+00
      3  -0.274235D+00  0.549299D+01 -0.639811D+01 -0.218279D+01  0.208750D+01
               116           117           118           119           120 
      1  -0.418739D+01 -0.387265D+01  0.151789D+01 -0.311759D+01  0.947812D+00
      2   0.146253D+01  0.874226D+00  0.279194D+01 -0.342182D+01 -0.173595D+01
      3  -0.262491D+01 -0.159420D+01 -0.689835D+01  0.659188D+01  0.195367D+01
               121           122           123           124           125 
      1  -0.133832D+01  0.491503D+01 -0.955378D+00 -0.283380D+00  0.299270D+01
      2  -0.480253D+01  0.726704D+01  0.422979D+01 -0.270878D+01  0.368395D+01
      3   0.964804D+01 -0.125216D+02 -0.627739D+01  0.120610D+01 -0.614308D+01
               126 
      1  -0.175038D+00
      2   0.449144D+01
      3  -0.389660D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.643248D+01 -0.106704D+01 -0.648023D+01 -0.240444D+01  0.536196D+01
      2  -0.278367D+00 -0.389368D+01  0.553842D+01 -0.190182D+01  0.150622D+01
      3   0.671084D+01  0.496072D+01  0.941802D+00  0.430625D+01 -0.686818D+01
      4   0.339051D+01 -0.560348D+01 -0.579572D+01 -0.294959D+01  0.216655D+01
      5  -0.386869D+01 -0.826023D+01 -0.170053D+02 -0.118396D+02  0.116339D+02
      6  -0.275373D+01  0.402220D+01  0.391562D+01  0.576147D+01  0.188902D+01
                 6             7             8             9            10 
      1  -0.848735D+01 -0.220721D+02 -0.952064D+01 -0.988850D+01  0.575689D+02
      2   0.534080D+01  0.970850D+01  0.790706D+00  0.557603D+01 -0.305576D+02
      3   0.314655D+01  0.123636D+02  0.872993D+01  0.431246D+01 -0.270113D+02
      4   0.834392D+01 -0.128163D+02 -0.138670D+01 -0.863435D-01  0.545502D+01
      5  -0.393753D+01 -0.167957D+02 -0.844279D+00 -0.961905D+01  0.152486D+02
      6  -0.114729D+02  0.265371D+01 -0.964576D+01  0.140987D+01 -0.164794D+01
                11            12            13            14            15 
      1  -0.403876D+01  0.761120D+01 -0.149280D+02  0.127279D+02  0.589197D+01
      2   0.809521D+01 -0.615168D+01  0.148225D+02  0.608268D+01 -0.646794D+01
      3  -0.405645D+01 -0.145953D+01  0.105534D+00 -0.188105D+02  0.575969D+00
      4   0.278825D+02  0.173451D+01  0.320245D+02  0.995481D+00  0.106177D+01
      5  -0.244276D-01  0.341331D+02  0.163639D+01  0.198185D+01  0.382365D+01
      6   0.693346D+01  0.443803D+01  0.512032D+01 -0.950701D+01  0.108802D+02
                16            17            18            19            20 
      1   0.112077D+02  0.858672D+01  0.108925D+02 -0.733250D+00  0.585443D+01
      2  -0.106760D+02 -0.535184D+01 -0.249903D+02  0.820341D+01 -0.154063D+01
      3  -0.531723D+00 -0.323488D+01  0.140978D+02 -0.747016D+01 -0.431381D+01
      4   0.645306D+01 -0.174485D+01  0.468941D+01  0.179528D+01  0.611302D+00
      5   0.390837D+02  0.719888D+01  0.279784D+02 -0.358374D+01 -0.112833D+01
      6   0.696240D+01  0.102913D+02 -0.175039D+00 -0.363346D+01 -0.469723D+01
                21            22            23            24            25 
      1   0.618543D+01  0.168145D+00 -0.706047D+00  0.320803D+00  0.111942D+02
      2   0.288349D+01  0.205149D+01 -0.258746D+01  0.274948D+01 -0.896290D+00
      3  -0.906892D+01 -0.221964D+01  0.329351D+01 -0.307028D+01 -0.102980D+02
      4  -0.303560D+01 -0.566834D+01 -0.585060D+01  0.148151D+01  0.375156D+01
      5  -0.617446D+01  0.212785D+01 -0.885434D+00 -0.668576D+01 -0.357354D+01
      6  -0.656219D+01 -0.207655D+01  0.858315D+00 -0.215865D+01 -0.530746D+01
                26            27            28            29            30 
      1   0.160387D+01  0.680096D+01  0.639352D+01 -0.114093D+02  0.974094D-01
      2   0.971298D+01  0.629808D+01 -0.234788D+00  0.161746D+02 -0.638201D-02
      3  -0.113169D+02 -0.130990D+02 -0.615873D+01 -0.476527D+01 -0.910274D-01
      4   0.123748D+01 -0.566239D+01  0.209935D+01  0.391148D+01  0.478264D+01
      5  -0.364972D+01 -0.892332D+01 -0.204964D+01  0.317228D+00  0.520040D+01
      6  -0.187885D+01 -0.869754D+01  0.434194D+01 -0.162506D+01  0.749574D+01
                31            32            33            34            35 
      1  -0.553293D+01  0.986010D+00  0.865467D+01 -0.335479D+01  0.915525D+01
      2   0.934486D+01 -0.196626D+01 -0.133056D+02  0.413970D+01 -0.187608D+02
      3  -0.381193D+01  0.980250D+00  0.465091D+01 -0.784905D+00  0.960551D+01
      4   0.832020D+01  0.925818D+01 -0.383306D+01  0.352237D+01 -0.485122D+01
      5  -0.625147D+00 -0.240760D+01  0.225292D+01  0.434999D+01  0.903629D+00
      6  -0.153152D+01 -0.164074D+02  0.406595D+01  0.539921D+01  0.134597D+00
                36            37            38            39            40 
      1   0.118900D+01 -0.636718D+01 -0.468020D+01  0.172998D+01 -0.170636D+01
      2  -0.369826D+01  0.119138D+01  0.186081D+01 -0.831979D+01  0.368448D+01
      3   0.250926D+01  0.517579D+01  0.281939D+01  0.658981D+01 -0.197812D+01
      4   0.603745D+01 -0.494652D+01  0.118147D+01  0.237818D+01 -0.989547D+01
      5  -0.417535D+01  0.786380D+01  0.267591D+01 -0.372830D+01  0.481906D+01
      6  -0.195200D+01  0.720596D+00 -0.269977D+00  0.151171D+00 -0.213287D+01
                41            42            43            44            45 
      1   0.171908D+02 -0.299988D+01  0.132575D+02  0.195834D+01 -0.614225D-01
      2  -0.283025D+02 -0.885921D+00 -0.107866D+02  0.302349D+01 -0.100736D+01
      3   0.111117D+02  0.388580D+01 -0.247089D+01 -0.498183D+01  0.106878D+01
      4   0.188202D+02 -0.511141D+01  0.855765D+01 -0.240909D+01  0.210946D+01
      5  -0.831304D+01  0.452049D+01 -0.801115D+00  0.182022D+01  0.933516D+01
      6   0.766583D+01 -0.999056D+01  0.282573D+01  0.222479D+00  0.281581D+01
                46            47            48            49            50 
      1   0.346170D+01 -0.641342D+01  0.988350D+00 -0.647043D+01 -0.294783D+02
      2   0.360563D+01  0.270886D+01  0.270675D+00  0.169300D+00  0.530582D+02
      3  -0.706733D+01  0.370457D+01 -0.125902D+01  0.630113D+01 -0.235799D+02
      4  -0.871134D+01  0.138210D+02 -0.348944D+01  0.189709D+02 -0.353122D+02
      5   0.347859D+01 -0.336611D+01  0.590499D+01 -0.258611D+01  0.109147D+02
      6  -0.232319D+01  0.159391D+01 -0.196622D+01  0.318001D+01 -0.113196D+02
                51            52            53            54            55 
      1   0.698905D+01  0.369650D+00  0.354423D+01 -0.791417D+01  0.409892D+02
      2  -0.512385D+01  0.161210D+01 -0.471505D+01  0.440868D+01 -0.262914D+02
      3  -0.186520D+01 -0.198175D+01  0.117082D+01  0.350549D+01 -0.146978D+02
      4   0.661397D+01 -0.451048D+01  0.486370D+01 -0.870556D+01  0.340750D+01
      5  -0.992366D+01  0.484268D+01 -0.952882D+01  0.638755D+01 -0.158390D+02
      6   0.166494D+02 -0.282653D+01  0.151821D+02 -0.695003D+01  0.849108D+00
                56            57            58            59            60 
      1   0.260124D+01 -0.842905D+01 -0.694019D+01  0.820793D+01  0.261782D+01
      2   0.511641D-01  0.103878D+02  0.637414D+01 -0.440532D+01 -0.227876D+01
      3  -0.265240D+01 -0.195880D+01  0.566046D+00 -0.380261D+01 -0.339060D+00
      4   0.100273D+02 -0.689751D+00  0.132247D+02 -0.957704D+01 -0.265204D+01
      5  -0.664262D+00  0.157305D+02  0.356521D+01 -0.352646D+01 -0.319720D+01
      6  -0.124280D+01  0.870955D+00 -0.238075D+01  0.300344D+01  0.641783D+01
                61            62            63            64            65 
      1  -0.113236D+02 -0.146327D+01  0.310758D+01  0.239286D+01 -0.148699D+01
      2   0.107761D+02  0.310954D+00 -0.138297D+02 -0.634238D+01  0.226077D+00
      3   0.547554D+00  0.115232D+01  0.107221D+02  0.394952D+01  0.126092D+01
      4  -0.348595D+01 -0.141464D+01  0.746897D+00  0.378497D+01  0.539347D+01
      5   0.161619D+02  0.176960D+01 -0.196811D+02  0.883924D+01  0.343136D+01
      6  -0.996079D+00  0.436484D+01  0.915081D+00  0.468716D+01  0.410064D+01
                66            67            68            69            70 
      1  -0.224749D+01 -0.113019D+01 -0.447049D+01 -0.354592D+01 -0.427977D+01
      2  -0.543058D+01  0.297503D+00  0.169816D+01  0.101236D+01 -0.404907D+01
      3   0.767808D+01  0.832686D+00  0.277233D+01  0.253356D+01  0.832884D+01
      4   0.395562D+01  0.464571D+01  0.338847D+01  0.307057D+01  0.262031D+01
      5   0.116063D+02  0.215293D+01  0.302816D+01  0.307540D+01  0.100271D+02
      6   0.517842D+01  0.401735D+01  0.526327D+01  0.844919D+01  0.542420D+01
                71            72            73            74            75 
      1  -0.506948D+01 -0.151716D+02  0.562876D+00  0.163399D+01 -0.218342D+01
      2  -0.117277D+01 -0.137141D+02 -0.750560D+00  0.372563D-01  0.424084D+00
      3   0.624225D+01  0.288857D+02  0.187685D+00 -0.167124D+01  0.175934D+01
      4   0.346407D+01  0.533843D+01  0.749528D+00  0.299888D+01 -0.126096D+01
      5   0.389271D+01  0.160523D+02 -0.104134D+01 -0.151071D+01  0.546473D+01
      6   0.845258D+01  0.149697D+02 -0.253593D+01  0.106172D+00 -0.511913D+00
                76            77            78            79            80 
      1   0.420731D+01 -0.749986D+01  0.112334D+02 -0.299165D+00  0.670503D+01
      2  -0.288600D+01  0.181055D+01 -0.723142D-01  0.755786D+00  0.137285D+01
      3  -0.132131D+01  0.568931D+01 -0.111610D+02 -0.456621D+00 -0.807788D+01
      4   0.298995D+01  0.528093D+01 -0.390760D+01  0.470177D-01 -0.120586D+01
      5  -0.418239D+00 -0.660873D+01  0.104554D+02  0.437948D+01  0.405029D+01
      6  -0.166476D+00 -0.126565D+02  0.133869D+02 -0.105380D+01  0.100094D+02
                81            82            83            84            85 
      1  -0.113974D+02  0.764575D+01 -0.190345D+01 -0.123023D+01 -0.223478D+01
      2  -0.636240D+01 -0.574458D+01  0.196920D+01  0.497479D+01  0.222959D+01
      3   0.177598D+02 -0.190117D+01 -0.657489D-01 -0.374456D+01  0.519342D-02
      4   0.171101D+01 -0.741401D+01  0.826402D+01  0.696021D+01  0.810042D+01
      5  -0.800034D+01 -0.109061D+02  0.821533D+01  0.146461D+02  0.875111D+01
      6  -0.116903D+02  0.529951D+01 -0.435180D+01 -0.431028D+01 -0.550931D+01
                86            87            88            89            90 
      1  -0.385449D+01 -0.319836D+01  0.100518D+01 -0.189591D+01 -0.386489D+01
      2   0.310381D+01 -0.175798D+01  0.348798D+01 -0.184619D+01 -0.703682D+01
      3   0.750678D+00  0.495634D+01 -0.449316D+01  0.374210D+01  0.109017D+02
      4  -0.120095D+02 -0.925491D+01  0.457161D+01 -0.483121D+01 -0.669788D+01
      5  -0.108265D+02 -0.109355D+02  0.110380D+02 -0.716622D+01 -0.132575D+02
      6   0.105042D+02  0.105035D+02 -0.385982D+01  0.833893D+01  0.849553D+01
                91            92            93            94            95 
      1  -0.738389D+00  0.406854D+01 -0.534838D-01  0.149028D+02 -0.507691D+01
      2   0.287505D+01 -0.204868D+01 -0.116411D+01 -0.109395D+02  0.554994D+01
      3  -0.213666D+01 -0.201986D+01  0.121760D+01 -0.396332D+01 -0.473024D+00
      4   0.703135D+01  0.859955D+00 -0.165972D+01  0.143543D+01  0.159543D+02
      5   0.496145D+00 -0.237204D+01 -0.162688D+00 -0.765906D+01 -0.147459D+01
      6  -0.134013D+01 -0.486924D+00  0.201301D+01 -0.162234D+01 -0.520950D+01
                96            97            98            99           100 
      1  -0.338128D+01  0.107656D+01  0.258463D+00 -0.879678D+00  0.232517D+01
      2   0.422497D+01 -0.300062D+00  0.523212D+00 -0.147241D+01 -0.397924D+01
      3  -0.843689D+00 -0.776497D+00 -0.781674D+00  0.235208D+01  0.165407D+01
      4  -0.360781D+01 -0.191541D+01 -0.264498D+01  0.305215D+01 -0.483753D+01
      5   0.759002D+01  0.312395D+01  0.268910D+01 -0.334611D+01  0.274888D+01
      6   0.155616D+01  0.170321D+01  0.267266D+01 -0.312029D+01 -0.502190D+01
               101           102           103           104           105 
      1   0.842074D+01 -0.492571D+00  0.364391D+01  0.148506D+01  0.198211D+01
      2  -0.115045D+02  0.142787D+00 -0.543205D+01 -0.128153D+00 -0.192610D+01
      3   0.308377D+01  0.349783D+00  0.178815D+01 -0.135691D+01 -0.560118D-01
      4   0.460555D+01 -0.452864D+01  0.345945D+01 -0.254180D+01  0.210595D+01
      5  -0.234455D-01  0.122886D+01  0.442096D+00  0.207686D+01 -0.163645D+01
      6   0.315191D+01 -0.734286D+01  0.241460D+01 -0.176502D+01  0.256234D+01
               106           107           108           109           110 
      1   0.246441D+00  0.621751D+01 -0.489825D+01 -0.104600D+01  0.371492D+01
      2  -0.254977D+01 -0.672695D+01 -0.474719D+00  0.284214D+01 -0.675069D+01
      3   0.230333D+01  0.509439D+00  0.537297D+01 -0.179614D+01  0.303578D+01
      4  -0.659400D+01  0.241525D+01 -0.502864D+01  0.254614D-01  0.555799D+01
      5   0.284676D+01 -0.115617D+01  0.266823D+01 -0.538242D+00  0.108829D+01
      6  -0.474637D+01  0.482893D+01 -0.103755D+02  0.911517D+00 -0.108627D+01
               111           112           113           114           115 
      1   0.137009D+00  0.217683D+01 -0.265044D+02 -0.675933D+01  0.530711D-01
      2  -0.105723D-01 -0.404070D+01  0.459204D+02  0.108952D+02 -0.268608D+00
      3  -0.126437D+00  0.186387D+01 -0.194160D+02 -0.413589D+01  0.215536D+00
      4   0.106475D+01  0.474475D+01  0.161022D+00 -0.175854D+00  0.121911D+01
      5   0.167608D+01 -0.202136D+00  0.119044D+01  0.704021D+00  0.138715D+01
      6  -0.537432D+00 -0.130582D+01  0.147796D+02  0.891329D+01 -0.528558D+00
               116           117           118           119           120 
      1  -0.122670D+02 -0.668700D+01 -0.195216D+01  0.878236D+01  0.398197D+01
      2   0.185197D+02  0.779337D+01  0.342600D+01 -0.742348D+01 -0.334642D+01
      3  -0.625276D+01 -0.110636D+01 -0.147384D+01 -0.135888D+01 -0.635554D+00
      4   0.100430D+01  0.380850D+00  0.122818D+01 -0.362499D+01 -0.810495D+00
      5   0.101589D+01  0.671407D+00 -0.113729D+01  0.122701D+01 -0.222846D+00
      6   0.131695D+02  0.841159D+01  0.244645D+01 -0.614821D+01 -0.283206D+01
               121           122           123           124           125 
      1   0.142098D+02 -0.189601D+02 -0.905473D+01  0.311169D+01 -0.755019D+01
      2  -0.969674D+01  0.198418D+02  0.706974D+01 -0.761240D+00  0.458258D+01
      3  -0.451305D+01 -0.881615D+00  0.198499D+01 -0.235045D+01  0.296762D+01
      4  -0.134965D+01  0.123237D+02  0.557615D+01 -0.142056D+01  0.750374D+01
      5  -0.164356D+00  0.321638D+01  0.389418D+01  0.198262D+01  0.206265D+01
      6  -0.405695D+01  0.125068D+02  0.853468D+01 -0.259206D+01  0.974370D+01
               126 
      1  -0.675860D+01
      2   0.297829D+01
      3   0.378032D+01
      4   0.211516D+01
      5   0.362099D+01
      6   0.554869D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug 13 11:17:20 2021, MaxMem=  6442450944 cpu:            4217.4 elap:             528.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.03218 -19.30967 -19.25593 -14.47478 -10.43854
 Alpha  occ. eigenvalues --  -10.37163 -10.35101  -8.07833  -6.03303  -6.02946
 Alpha  occ. eigenvalues --   -6.02338  -1.20374  -1.12015  -1.02518  -0.90486
 Alpha  occ. eigenvalues --   -0.82305  -0.74079  -0.69784  -0.64940  -0.61138
 Alpha  occ. eigenvalues --   -0.58243  -0.55926  -0.54902  -0.52377  -0.51315
 Alpha  occ. eigenvalues --   -0.48737  -0.46106  -0.42676  -0.41198  -0.39818
 Alpha  occ. eigenvalues --   -0.35956  -0.34011
 Alpha virt. eigenvalues --    0.05318   0.06977   0.07483   0.09147   0.09779
 Alpha virt. eigenvalues --    0.10203   0.12347   0.13009   0.14020   0.14704
 Alpha virt. eigenvalues --    0.15489   0.16322   0.17210   0.18323   0.19754
 Alpha virt. eigenvalues --    0.20297   0.21074   0.22160   0.22828   0.23986
 Alpha virt. eigenvalues --    0.24700   0.25310   0.26081   0.26781   0.28302
 Alpha virt. eigenvalues --    0.29196   0.29873   0.30308   0.31166   0.31653
 Alpha virt. eigenvalues --    0.34383   0.34830   0.35089   0.35673   0.37440
 Alpha virt. eigenvalues --    0.38137   0.39867   0.40234   0.40597   0.42093
 Alpha virt. eigenvalues --    0.42459   0.43069   0.43516   0.44316   0.45106
 Alpha virt. eigenvalues --    0.45504   0.45992   0.46567   0.48110   0.48419
 Alpha virt. eigenvalues --    0.48794   0.50358   0.51033   0.51750   0.53015
 Alpha virt. eigenvalues --    0.55261   0.55377   0.55795   0.56270   0.56717
 Alpha virt. eigenvalues --    0.58037   0.58946   0.59068   0.59848   0.61653
 Alpha virt. eigenvalues --    0.62634   0.63474   0.65066   0.66851   0.68202
 Alpha virt. eigenvalues --    0.68637   0.70038   0.71166   0.73621   0.74679
 Alpha virt. eigenvalues --    0.75763   0.76868   0.78725   0.79111   0.79894
 Alpha virt. eigenvalues --    0.81713   0.83070   0.84552   0.86315   0.88865
 Alpha virt. eigenvalues --    0.90162   0.90686   0.93136   0.93605   0.95793
 Alpha virt. eigenvalues --    0.99607   1.00581   1.01707   1.03711   1.05231
 Alpha virt. eigenvalues --    1.07318   1.10601   1.10977   1.13844   1.14906
 Alpha virt. eigenvalues --    1.16316   1.18271   1.20656   1.21722   1.24129
 Alpha virt. eigenvalues --    1.24458   1.28426   1.28670   1.33353   1.36452
 Alpha virt. eigenvalues --    1.38001   1.40489   1.46194   1.48147   1.50495
 Alpha virt. eigenvalues --    1.55332   1.57513   1.61276   1.62454   1.68378
 Alpha virt. eigenvalues --    1.71661   1.73101   1.74481   1.79761   1.81074
 Alpha virt. eigenvalues --    1.82922   1.83904   1.86956   1.90375   1.92552
 Alpha virt. eigenvalues --    1.93176   1.95708   1.96397   1.98960   2.01590
 Alpha virt. eigenvalues --    2.03468   2.05978   2.06254   2.09910   2.12790
 Alpha virt. eigenvalues --    2.13770   2.16680   2.18906   2.23008   2.23908
 Alpha virt. eigenvalues --    2.26984   2.28249   2.33744   2.37428   2.39752
 Alpha virt. eigenvalues --    2.42015   2.44708   2.45990   2.50438   2.54159
 Alpha virt. eigenvalues --    2.59910   2.65448   2.68562   2.80453   2.91909
 Alpha virt. eigenvalues --    2.93110   2.97096   3.01124   3.03598   3.08746
 Alpha virt. eigenvalues --    3.12027   3.13972   3.16116   3.21657   3.25712
 Alpha virt. eigenvalues --    3.35302   3.46400   3.54308   3.62982   3.69843
 Alpha virt. eigenvalues --    3.91345   4.03609
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.794075   0.259610   0.180281   0.000828  -0.058829   0.001701
     2  S    0.259610  15.856528  -0.055277  -0.066797  -0.090702   0.014264
     3  C    0.180281  -0.055277   5.650669  -0.037379  -0.290859   0.014773
     4  N    0.000828  -0.066797  -0.037379   7.424018  -0.035691   0.001085
     5  C   -0.058829  -0.090702  -0.290859  -0.035691   5.564916   0.145359
     6  O    0.001701   0.014264   0.014773   0.001085   0.145359   8.349000
     7  O    0.009898   0.013335   0.017524  -0.021870  -0.054245   0.042667
     8  H   -0.043896   0.026171   0.382368  -0.024971  -0.041029  -0.001279
     9  H    0.387883  -0.009537   0.022432  -0.002548  -0.049342   0.011173
    10  H    0.371048  -0.021952   0.063605   0.011613  -0.002768   0.002551
    11  H    0.007593   0.001370  -0.051254  -0.039345   0.149917  -0.023152
    12  H   -0.047413   0.034334   0.062753   0.125847   0.020035  -0.004383
    13  H   -0.007839   0.011418   0.133528   0.040433   0.003490   0.000612
    14  H   -0.000823   0.328591  -0.022998   0.002626   0.006803   0.009362
               7          8          9         10         11         12
     1  C    0.009898  -0.043896   0.387883   0.371048   0.007593  -0.047413
     2  S    0.013335   0.026171  -0.009537  -0.021952   0.001370   0.034334
     3  C    0.017524   0.382368   0.022432   0.063605  -0.051254   0.062753
     4  N   -0.021870  -0.024971  -0.002548   0.011613  -0.039345   0.125847
     5  C   -0.054245  -0.041029  -0.049342  -0.002768   0.149917   0.020035
     6  O    0.042667  -0.001279   0.011173   0.002551  -0.023152  -0.004383
     7  O    8.222835   0.004815   0.007162   0.000187   0.194517  -0.016683
     8  H    0.004815   0.738457   0.006900  -0.029125  -0.005325   0.017258
     9  H    0.007162   0.006900   0.584186  -0.013765  -0.000721  -0.000527
    10  H    0.000187  -0.029125  -0.013765   0.644423  -0.000693  -0.003667
    11  H    0.194517  -0.005325  -0.000721  -0.000693   0.499247  -0.010620
    12  H   -0.016683   0.017258  -0.000527  -0.003667  -0.010620   0.737027
    13  H    0.009449  -0.017682   0.000619  -0.001796  -0.000776  -0.071664
    14  H   -0.002946  -0.000087  -0.008493   0.003091  -0.000120  -0.004265
              13         14
     1  C   -0.007839  -0.000823
     2  S    0.011418   0.328591
     3  C    0.133528  -0.022998
     4  N    0.040433   0.002626
     5  C    0.003490   0.006803
     6  O    0.000612   0.009362
     7  O    0.009449  -0.002946
     8  H   -0.017682  -0.000087
     9  H    0.000619  -0.008493
    10  H   -0.001796   0.003091
    11  H   -0.000776  -0.000120
    12  H   -0.071664  -0.004265
    13  H    0.779759  -0.000021
    14  H   -0.000021   0.419416
 Mulliken charges:
               1
     1  C    0.145883
     2  S   -0.301356
     3  C   -0.070164
     4  N   -0.377849
     5  C    0.732944
     6  O   -0.563734
     7  O   -0.426645
     8  H   -0.012574
     9  H    0.064579
    10  H   -0.022752
    11  H    0.279364
    12  H    0.161968
    13  H    0.120470
    14  H    0.269865
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.187711
     2  S   -0.031491
     3  C   -0.082738
     4  N   -0.095411
     5  C    0.732944
     6  O   -0.563734
     7  O   -0.147281
 Electronic spatial extent (au):  <R**2>=            949.6494
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.3615    Y=              4.1926    Z=              1.5088  Tot=              4.6592
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -57.4263   YY=            -49.0839   ZZ=            -46.9800
   XY=              3.8853   XZ=              0.3460   YZ=              2.9011
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -6.2629   YY=              2.0795   ZZ=              4.1834
   XY=              3.8853   XZ=              0.3460   YZ=              2.9011
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             12.7563  YYY=             20.2966  ZZZ=              2.0614  XYY=             -5.6225
  XXY=              9.9923  XXZ=              5.1469  XZZ=              1.3154  YZZ=              1.9988
  YYZ=             -1.5265  XYZ=             -1.6756
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -762.0623 YYYY=           -313.6284 ZZZZ=           -183.1477 XXXY=             -1.2927
 XXXZ=             -0.5170 YYYX=              7.3801 YYYZ=             13.9287 ZZZX=             -2.7933
 ZZZY=              1.0898 XXYY=           -180.1717 XXZZ=           -144.7029 YYZZ=            -79.5784
 XXYZ=              1.0935 YYXZ=             -1.1624 ZZXY=              5.9578
 N-N= 3.858459170455D+02 E-N=-2.473352763976D+03  KE= 7.172550187309D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug 13 11:17:21 2021, MaxMem=  6442450944 cpu:               1.9 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-5.47114558D-01 1.62828086D+00 5.51659732D-01
 Polarizability= 7.16603778D+01 2.43581861D+00 7.01116046D+01
                 6.18175180D-01 5.03304063D-01 6.28141698D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 2     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 3     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 4      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.1492    0.1444        1.5303    1.5289
 2     -0.1492   -0.1444        0.1993    0.1972       -1.0829   -1.0832
 3     -1.5303   -1.5289        4.8791    4.8778       -0.1996   -0.1972
 4     -0.1993   -0.1972        0.0000    0.0000       -1.5280   -1.5289
 5     -3.7963   -3.7946        1.5280    1.5289        0.1464    0.1444
 6      0.1996    0.1972       -0.1464   -0.1444        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.4333   -0.4333        4.5867    4.5867
 2     -0.5916   -0.5916       -0.0000    0.0000        4.5867    4.5867
 3     -0.5916   -0.5916       -0.4333   -0.4333        0.0000    0.0000
 4     -0.4333   -0.4333        0.5916    0.5916       -3.2496   -3.2496
 5     -4.5867   -4.5867       14.6333   14.6333       -0.5916   -0.5916
 6    -11.3837  -11.3837        4.5867    4.5867        0.4333    0.4333
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.5486    0.0000        0.3669   -0.5777       -5.8876   -6.1155
 2     -1.5114    0.5777        0.3293   -0.7888        4.8543    4.3328
 3      5.2906    6.1155      -19.5316  -19.5111        1.0451    0.7888
 4     -0.0437    0.7888        0.8064    0.0000        6.8848    6.1155
 5     14.8896   15.1782       -6.0296   -6.1155       -0.3895   -0.5777
 6     -1.1182   -0.7888        0.5914    0.5777        0.2660    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      1.2104    0.0000        8.8302    9.5746       18.3909   18.7694
 2     -8.3181   -9.5746      -19.9158  -19.9701       14.7017   15.7026
 3    -21.2361  -18.7694       14.1388   13.6779       22.3134   19.9701
 4     19.3185   19.9701        0.8350    0.0000      -18.1801  -18.7694
 5    -31.3632  -29.3806       21.2034   18.7694        9.3895    9.5746
 6    -20.3607  -19.9701       -9.6955   -9.5746       -0.0763    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.9509    0.4415       14.1739   14.6980      -31.9407  -31.7944
 2     28.3791   27.6582       25.0901   24.8446      -31.4317  -31.7944
 3     27.9355   27.6582       15.1272   14.6980      -46.4269  -46.7719
 4     -8.6479  -10.1465      -27.6392  -27.2167       15.4964   16.7717
 5    -16.8714  -14.9775       27.2090   26.8928       29.0826   27.2167
 6    -46.6944  -43.6645       18.5342   14.9775       10.6287   10.1465
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.7064    0.0022    0.0031    0.0038    0.9987    9.8467
 Low frequencies ---   70.4698   93.1565  203.5368
 Diagonal vibrational polarizability:
       32.1487654      17.1374564      15.1913916
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     70.4663                93.1553               203.5364
 Red. masses --      7.2769                 6.2202                 4.3934
 Frc consts  --      0.0213                 0.0318                 0.1072
 IR Inten    --      1.9776                 4.7155                 1.7073
 RamAct Fr= 1--      1.2738                 0.9671                 0.3560
  Dep-P Fr= 1--      0.7481                 0.6336                 0.0916
  Dep-U Fr= 1--      0.8559                 0.7757                 0.1678
 Alpha2 Fr= 1--      0.0000                 0.0020                 0.0064
 Beta2  Fr= 1--      0.1817                 0.1250                 0.0100
 AlphaG Fr= 1--     -0.0001                -0.0022                 0.0048
 Gamma2 Fr= 1--      0.4167                 0.1212                 0.1441
 Delta2 Fr= 1--      0.1757                 0.0360                -0.0108
 Raman1 Fr= 1--       5.095                  3.868                  1.424
 ROA1   Fr= 1--      45.623                 12.783                 13.490
 CID1   Fr= 1--       8.954                  3.304                  9.472
 Raman2 Fr= 1--       2.180                  1.500                  0.119
 ROA2   Fr= 1--       8.595                  2.620                  3.546
 CID2   Fr= 1--       3.942                  1.746                 29.682
 Raman3 Fr= 1--       4.361                  3.001                  0.239
 ROA3   Fr= 1--      45.623                 12.783                 13.490
 CID3   Fr= 1--      10.462                  4.260                 56.462
 RC180  Fr= 1--       0.712                  0.551                 -0.664
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.10  -0.03    -0.02   0.17   0.04     0.06  -0.11   0.13
     2  16     0.04   0.10  -0.10     0.21  -0.16  -0.03     0.20   0.11   0.01
     3   6    -0.00  -0.05   0.07     0.02   0.08   0.09    -0.02   0.01   0.04
     4   7    -0.03  -0.01   0.12     0.10   0.12   0.15    -0.23  -0.10  -0.15
     5   6     0.02  -0.03   0.06    -0.13   0.02  -0.03    -0.05  -0.00   0.03
     6   8     0.26   0.02   0.32    -0.23   0.02  -0.06    -0.12  -0.01  -0.04
     7   8    -0.30  -0.07  -0.28    -0.20  -0.05  -0.13    -0.05  -0.01   0.03
     8   1    -0.05  -0.09   0.10     0.05  -0.02   0.09     0.07   0.18  -0.04
     9   1    -0.01  -0.17  -0.14    -0.12   0.29   0.24     0.15  -0.21  -0.04
    10   1    -0.03  -0.17   0.05    -0.08   0.30  -0.20     0.01  -0.24   0.24
    11   1    -0.37  -0.09  -0.30    -0.08  -0.01  -0.04    -0.08  -0.02  -0.02
    12   1    -0.16   0.10   0.24     0.10   0.22   0.15    -0.25  -0.37  -0.12
    13   1     0.19  -0.02   0.17     0.17   0.10   0.20    -0.39  -0.04  -0.28
    14   1     0.07   0.18  -0.26     0.30  -0.22   0.31     0.28   0.21  -0.12
                      4                      5                      6
                      A                      A                      A
 Frequencies --    275.5753               308.5053               355.3052
 Red. masses --      2.1175                 1.3259                 1.9779
 Frc consts  --      0.0947                 0.0744                 0.1471
 IR Inten    --     22.5871                21.2824                 1.7027
 RamAct Fr= 1--      0.2088                 0.8077                 0.3035
  Dep-P Fr= 1--      0.7208                 0.4282                 0.4747
  Dep-U Fr= 1--      0.8378                 0.5996                 0.6437
 Alpha2 Fr= 1--      0.0001                 0.0054                 0.0017
 Beta2  Fr= 1--      0.0292                 0.0807                 0.0326
 AlphaG Fr= 1--     -0.0000                -0.0007                -0.0020
 Gamma2 Fr= 1--     -0.1823                -0.0447                -0.1265
 Delta2 Fr= 1--     -0.0685                 0.0384                -0.0892
 Raman1 Fr= 1--       0.835                  3.231                  1.214
 ROA1   Fr= 1--     -19.688                 -3.060                -14.997
 CID1   Fr= 1--     -23.572                 -0.947                -12.354
 Raman2 Fr= 1--       0.350                  0.969                  0.391
 ROA2   Fr= 1--      -3.826                 -1.379                 -2.322
 CID2   Fr= 1--     -10.936                 -1.424                 -5.943
 Raman3 Fr= 1--       0.700                  1.937                  0.781
 ROA3   Fr= 1--     -19.688                 -3.060                -14.997
 CID3   Fr= 1--     -28.137                 -1.579                -19.190
 RC180  Fr= 1--       0.676                  0.199                  0.287
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.12   0.04    -0.04   0.07   0.02     0.02  -0.06  -0.01
     2  16     0.04   0.04  -0.01    -0.01  -0.01   0.02    -0.03  -0.01   0.00
     3   6    -0.02  -0.07   0.04    -0.02  -0.02   0.01     0.02   0.02   0.07
     4   7    -0.01  -0.10  -0.02     0.02  -0.05  -0.05     0.18  -0.06  -0.04
     5   6     0.01  -0.05   0.00    -0.00  -0.03   0.01    -0.00   0.04   0.06
     6   8     0.13  -0.07  -0.06     0.04  -0.05  -0.03    -0.03   0.02  -0.01
     7   8    -0.05   0.09   0.01    -0.03   0.05   0.04    -0.11   0.08  -0.02
     8   1     0.00  -0.04   0.02    -0.01  -0.01  -0.00    -0.06   0.07   0.09
     9   1    -0.29   0.21   0.20    -0.09   0.12   0.11     0.10  -0.10  -0.09
    10   1    -0.02   0.30  -0.13    -0.04   0.15  -0.08    -0.04  -0.15   0.07
    11   1    -0.14   0.08   0.09    -0.17   0.03   0.02    -0.02   0.12   0.20
    12   1     0.08  -0.22  -0.11    -0.14   0.07   0.11     0.53  -0.35  -0.39
    13   1    -0.16  -0.08  -0.09     0.34  -0.00  -0.05    -0.38  -0.02  -0.22
    14   1    -0.34  -0.38   0.48     0.57   0.50  -0.38     0.08   0.12  -0.18
                      7                      8                      9
                      A                      A                      A
 Frequencies --    373.1385               497.8906               535.9470
 Red. masses --      1.4188                 3.9946                 5.8759
 Frc consts  --      0.1164                 0.5834                 0.9944
 IR Inten    --     11.6605                 6.3859                 2.0086
 RamAct Fr= 1--      0.4704                 2.9432                 3.2405
  Dep-P Fr= 1--      0.3884                 0.4748                 0.2556
  Dep-U Fr= 1--      0.5594                 0.6439                 0.4072
 Alpha2 Fr= 1--      0.0036                 0.0163                 0.0378
 Beta2  Fr= 1--      0.0439                 0.3158                 0.2199
 AlphaG Fr= 1--      0.0085                 0.0189                -0.0245
 Gamma2 Fr= 1--     -0.3856                -0.7851                 0.3422
 Delta2 Fr= 1--     -0.0901                -0.0662                 0.0773
 Raman1 Fr= 1--       1.882                 11.773                 12.962
 ROA1   Fr= 1--     -39.905                -77.490                 35.319
 CID1   Fr= 1--     -21.208                 -6.582                  2.725
 Raman2 Fr= 1--       0.526                  3.790                  2.639
 ROA2   Fr= 1--      -8.534                -18.314                  7.594
 CID2   Fr= 1--     -16.214                 -4.832                  2.877
 Raman3 Fr= 1--       1.053                  7.580                  5.278
 ROA3   Fr= 1--     -39.905                -77.490                 35.319
 CID3   Fr= 1--     -37.908                -10.223                  6.692
 RC180  Fr= 1--       0.119                  0.288                 -0.186
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.06  -0.01     0.08   0.06  -0.02     0.07   0.06  -0.02
     2  16     0.01   0.00  -0.01    -0.08  -0.03  -0.07    -0.03  -0.02  -0.02
     3   6     0.00   0.01   0.00     0.19   0.04   0.24     0.01   0.25   0.09
     4   7     0.06  -0.03  -0.08    -0.09  -0.14   0.01    -0.06   0.25  -0.06
     5   6    -0.02   0.00   0.02     0.18   0.09   0.15     0.03  -0.10   0.20
     6   8    -0.04  -0.00  -0.00    -0.10   0.06  -0.07     0.18  -0.23  -0.19
     7   8    -0.05   0.08   0.05     0.03  -0.03  -0.09    -0.13  -0.14   0.08
     8   1    -0.01   0.04   0.00     0.02   0.18   0.28    -0.12   0.44   0.10
     9   1     0.15  -0.14  -0.13    -0.17   0.13   0.10     0.32  -0.07  -0.24
    10   1    -0.00  -0.19   0.12     0.08   0.21  -0.22    -0.10  -0.23   0.18
    11   1    -0.26   0.05   0.00    -0.02  -0.05  -0.19     0.03  -0.12   0.07
    12   1    -0.19   0.21   0.17    -0.40  -0.33   0.33    -0.05   0.13  -0.06
    13   1     0.68   0.06  -0.09     0.17   0.00  -0.16    -0.17   0.26  -0.09
    14   1    -0.30  -0.27   0.19    -0.12  -0.04  -0.11    -0.07  -0.06   0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    569.0333               664.9503               761.5959
 Red. masses --      3.6221                 4.0267                 5.8503
 Frc consts  --      0.6910                 1.0490                 1.9993
 IR Inten    --      3.7325                 0.6373                 6.8993
 RamAct Fr= 1--      2.4261                14.9928                 4.7939
  Dep-P Fr= 1--      0.4098                 0.1811                 0.0675
  Dep-U Fr= 1--      0.5813                 0.3066                 0.1264
 Alpha2 Fr= 1--      0.0173                 0.2140                 0.0908
 Beta2  Fr= 1--      0.2351                 0.7662                 0.1010
 AlphaG Fr= 1--      0.0170                -0.1498                 0.0210
 Gamma2 Fr= 1--      0.2525                 1.3006                 0.4491
 Delta2 Fr= 1--     -0.2656                 0.2604                 0.2422
 Raman1 Fr= 1--       9.704                 59.971                 19.176
 ROA1   Fr= 1--      15.740                133.196                 50.862
 CID1   Fr= 1--       1.622                  2.221                  2.652
 Raman2 Fr= 1--       2.821                  9.194                  1.212
 ROA2   Fr= 1--       8.185                 29.132                  8.840
 CID2   Fr= 1--       2.902                  3.169                  7.292
 Raman3 Fr= 1--       5.641                 18.388                  2.425
 ROA3   Fr= 1--      15.740                133.196                 50.862
 CID3   Fr= 1--       2.790                  7.244                 20.978
 RC180  Fr= 1--       0.163                 -0.387                 -0.747
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.24   0.07  -0.16     0.09   0.09   0.35    -0.17  -0.04   0.10
     2  16    -0.01  -0.01   0.01    -0.09  -0.04  -0.15    -0.00   0.01  -0.01
     3   6     0.16  -0.06  -0.11     0.09   0.02   0.02    -0.03  -0.02  -0.06
     4   7    -0.08   0.05   0.03     0.02   0.02  -0.01    -0.02   0.14  -0.04
     5   6    -0.00  -0.11  -0.01    -0.09  -0.05  -0.13     0.35  -0.16   0.11
     6   8    -0.08  -0.10   0.10     0.02  -0.01   0.06    -0.18  -0.18   0.09
     7   8    -0.10   0.13   0.08     0.03   0.03   0.03     0.10   0.16  -0.20
     8   1     0.20  -0.11  -0.11     0.49  -0.04  -0.15    -0.21   0.21  -0.03
     9   1     0.12   0.16  -0.01     0.21  -0.11   0.03    -0.14  -0.10   0.01
    10   1     0.32   0.21  -0.28     0.10  -0.07   0.56    -0.09  -0.07   0.23
    11   1    -0.29   0.13   0.23    -0.06   0.02   0.00    -0.23   0.17   0.26
    12   1    -0.13  -0.06   0.08    -0.02  -0.09   0.04     0.10   0.26  -0.16
    13   1    -0.40  -0.11   0.21    -0.11   0.01  -0.01    -0.04   0.08   0.06
    14   1    -0.12  -0.00  -0.20     0.24   0.05   0.22     0.24   0.04   0.34
                     13                     14                     15
                      A                      A                      A
 Frequencies --    785.0366               836.5683               854.0571
 Red. masses --      1.4107                 2.6045                 1.3488
 Frc consts  --      0.5122                 1.0739                 0.5797
 IR Inten    --      0.6145                35.0444               107.8109
 RamAct Fr= 1--      7.0324                 3.6401                 0.9038
  Dep-P Fr= 1--      0.0639                 0.2721                 0.3751
  Dep-U Fr= 1--      0.1201                 0.4278                 0.5456
 Alpha2 Fr= 1--      0.1344                 0.0405                 0.0073
 Beta2  Fr= 1--      0.1408                 0.2595                 0.0822
 AlphaG Fr= 1--      0.1192                -0.0803                 0.0464
 Gamma2 Fr= 1--     -0.4112                -1.6287                -0.4733
 Delta2 Fr= 1--     -0.1399                -0.3914                -0.2906
 Raman1 Fr= 1--      28.129                 14.560                  3.615
 ROA1   Fr= 1--     -43.955               -168.875                -54.741
 CID1   Fr= 1--      -1.563                -11.598                -15.141
 Raman2 Fr= 1--       1.690                  3.114                  0.986
 ROA2   Fr= 1--      -8.751                -35.957                 -9.036
 CID2   Fr= 1--      -5.179                -11.546                 -9.162
 Raman3 Fr= 1--       3.380                  6.228                  1.972
 ROA3   Fr= 1--     -43.955               -168.875                -54.741
 CID3   Fr= 1--     -13.006                -27.114                -27.752
 RC180  Fr= 1--      -0.760                 -0.144                  0.091
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.12   0.12     0.06  -0.01   0.08     0.04   0.03  -0.01
     2  16     0.00   0.00  -0.02    -0.02   0.01  -0.03    -0.00  -0.00  -0.00
     3   6     0.01  -0.00  -0.01    -0.03  -0.12  -0.18    -0.03   0.06   0.02
     4   7     0.01   0.07  -0.04    -0.01  -0.03  -0.01    -0.08  -0.06   0.05
     5   6    -0.00   0.00   0.01     0.08   0.11   0.18    -0.02  -0.03  -0.05
     6   8     0.00  -0.00  -0.00     0.00   0.07  -0.07     0.01  -0.02   0.03
     7   8    -0.01  -0.00   0.01    -0.11  -0.06   0.02     0.00   0.01  -0.05
     8   1     0.07   0.08  -0.06    -0.13   0.03  -0.15    -0.02   0.07   0.01
     9   1    -0.19   0.14   0.53     0.03   0.01   0.11     0.09   0.03  -0.02
    10   1    -0.05   0.19  -0.36     0.34   0.17   0.12    -0.00  -0.00  -0.01
    11   1     0.05   0.01   0.05     0.39   0.05   0.30     0.48   0.17   0.64
    12   1     0.06   0.13  -0.08     0.00   0.28  -0.03     0.19   0.04  -0.20
    13   1     0.05   0.06  -0.01     0.05  -0.24   0.32     0.39   0.14  -0.19
    14   1    -0.38  -0.08  -0.51     0.24   0.05   0.33    -0.06  -0.01  -0.09
                     16                     17                     18
                      A                      A                      A
 Frequencies --    898.3840               971.3966              1049.6172
 Red. masses --      1.4575                 1.5020                 1.8482
 Frc consts  --      0.6931                 0.8350                 1.1997
 IR Inten    --     78.0786                33.5542                30.8994
 RamAct Fr= 1--      2.3477                 2.3931                 0.8159
  Dep-P Fr= 1--      0.7191                 0.6905                 0.4104
  Dep-U Fr= 1--      0.8366                 0.8169                 0.5820
 Alpha2 Fr= 1--      0.0013                 0.0025                 0.0058
 Beta2  Fr= 1--      0.3273                 0.3258                 0.0791
 AlphaG Fr= 1--     -0.0023                -0.0011                -0.0164
 Gamma2 Fr= 1--     -1.6584                 2.0056                -0.4818
 Delta2 Fr= 1--     -0.5241                 0.7160                 0.0902
 Raman1 Fr= 1--       9.391                  9.572                  3.264
 ROA1   Fr= 1--    -175.974                215.446                -43.368
 CID1   Fr= 1--     -18.739                 22.507                -13.288
 Raman2 Fr= 1--       3.928                  3.910                  0.950
 ROA2   Fr= 1--     -35.609                 42.405                -12.285
 CID2   Fr= 1--      -9.065                 10.845                -12.935
 Raman3 Fr= 1--       7.856                  7.820                  1.899
 ROA3   Fr= 1--    -175.974                215.446                -43.368
 CID3   Fr= 1--     -22.399                 27.551                -22.832
 RC180  Fr= 1--       0.673                  0.634                  0.164
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.03  -0.03    -0.02  -0.12  -0.04    -0.14   0.06   0.01
     2  16     0.00   0.00   0.01    -0.02   0.01   0.00     0.02  -0.01   0.02
     3   6     0.08  -0.02   0.06     0.10  -0.02   0.04     0.16   0.01  -0.09
     4   7     0.06   0.06  -0.10    -0.05   0.07   0.00    -0.05  -0.03   0.04
     5   6    -0.03  -0.00  -0.03    -0.02   0.00  -0.04     0.05   0.02   0.03
     6   8     0.01   0.01   0.02     0.01   0.01   0.00    -0.00   0.03  -0.02
     7   8    -0.02   0.00  -0.01    -0.03  -0.02   0.04    -0.05  -0.02   0.04
     8   1     0.10  -0.06   0.05     0.15  -0.06   0.02     0.55   0.04  -0.28
     9   1    -0.16  -0.06  -0.07    -0.37  -0.07   0.07    -0.21  -0.17  -0.33
    10   1    -0.10  -0.06  -0.00     0.20   0.13  -0.16    -0.29  -0.17   0.16
    11   1     0.46   0.14   0.47    -0.06  -0.02  -0.00    -0.03  -0.01   0.01
    12   1    -0.46  -0.08   0.39     0.21  -0.01  -0.23     0.16   0.05  -0.16
    13   1    -0.20  -0.11   0.14     0.21   0.28  -0.29     0.12  -0.02   0.04
    14   1     0.03  -0.00   0.08     0.37   0.09   0.50    -0.20  -0.04  -0.32
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1107.3356              1164.9029              1216.3142
 Red. masses --      1.8300                 1.4600                 2.4714
 Frc consts  --      1.3221                 1.1673                 2.1542
 IR Inten    --     13.5247                 7.8250                15.5110
 RamAct Fr= 1--      1.5931                 1.6204                 5.4266
  Dep-P Fr= 1--      0.2938                 0.6843                 0.4020
  Dep-U Fr= 1--      0.4542                 0.8126                 0.5734
 Alpha2 Fr= 1--      0.0166                 0.0019                 0.0399
 Beta2  Fr= 1--      0.1206                 0.2194                 0.5186
 AlphaG Fr= 1--      0.0161                -0.0117                 0.0377
 Gamma2 Fr= 1--      0.3981                 0.8322                -2.5600
 Delta2 Fr= 1--     -0.2662                 0.5973                -0.9906
 Raman1 Fr= 1--       6.373                  6.481                 21.706
 ROA1   Fr= 1--      29.699                 99.007               -277.456
 CID1   Fr= 1--       4.660                 15.275                -12.782
 Raman2 Fr= 1--       1.447                  2.633                  6.224
 ROA2   Fr= 1--      11.683                 15.195                -53.514
 CID2   Fr= 1--       8.073                  5.770                 -8.599
 Raman3 Fr= 1--       2.894                  5.267                 12.447
 ROA3   Fr= 1--      29.699                 99.007               -277.456
 CID3   Fr= 1--      10.261                 18.799                -22.291
 RC180  Fr= 1--      -0.092                  0.625                  0.147
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.09  -0.02     0.05   0.03  -0.01    -0.02  -0.02  -0.00
     2  16    -0.01   0.02  -0.00     0.00  -0.01   0.01     0.00  -0.00   0.00
     3   6     0.04   0.18  -0.06    -0.01  -0.07   0.11     0.02   0.02  -0.08
     4   7     0.02  -0.11   0.05    -0.02   0.00  -0.06     0.01   0.01   0.02
     5   6    -0.05  -0.02   0.00    -0.09   0.00   0.02    -0.18   0.03   0.22
     6   8     0.01  -0.04   0.01     0.01  -0.02   0.01     0.00  -0.10   0.01
     7   8     0.02   0.03  -0.01     0.04   0.03  -0.03     0.06   0.10  -0.09
     8   1     0.15   0.52  -0.19     0.04   0.42  -0.03     0.20  -0.42  -0.05
     9   1     0.05   0.08   0.24    -0.40  -0.16  -0.27    -0.04  -0.03  -0.02
    10   1    -0.23  -0.05  -0.30     0.16   0.05   0.08     0.19   0.08   0.08
    11   1     0.02   0.01  -0.07     0.09   0.01  -0.15     0.49   0.08  -0.44
    12   1    -0.03   0.08   0.09     0.17   0.45  -0.25    -0.05  -0.26   0.09
    13   1    -0.08  -0.31   0.33    -0.00  -0.23   0.31     0.11   0.18  -0.23
    14   1     0.20   0.04   0.33    -0.03   0.00  -0.09    -0.03  -0.01  -0.04
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1239.5727              1281.8524              1327.7968
 Red. masses --      1.3059                 1.5389                 1.2748
 Frc consts  --      1.1822                 1.4898                 1.3242
 IR Inten    --      2.1128                 5.0482                28.5637
 RamAct Fr= 1--      4.7389                 3.1945                 4.8523
  Dep-P Fr= 1--      0.7423                 0.7451                 0.2937
  Dep-U Fr= 1--      0.8521                 0.8539                 0.4540
 Alpha2 Fr= 1--      0.0006                 0.0003                 0.0507
 Beta2  Fr= 1--      0.6730                 0.4546                 0.3672
 AlphaG Fr= 1--      0.0017                 0.0032                 0.0088
 Gamma2 Fr= 1--     -1.1838                 2.5894                -1.0935
 Delta2 Fr= 1--      1.2422                -0.3386                -0.3256
 Raman1 Fr= 1--      18.955                 12.778                 19.409
 ROA1   Fr= 1--     -73.900                237.749               -115.392
 CID1   Fr= 1--      -3.899                 18.606                 -5.945
 Raman2 Fr= 1--       8.076                  5.456                  4.406
 ROA2   Fr= 1--     -38.350                 64.855                -23.638
 CID2   Fr= 1--      -4.749                 11.888                 -5.365
 Raman3 Fr= 1--      16.152                 10.912                  8.812
 ROA3   Fr= 1--     -73.900                237.749               -115.392
 CID3   Fr= 1--      -4.575                 21.789                -13.094
 RC180  Fr= 1--       0.704                  0.708                 -0.092
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.02   0.02    -0.11   0.00  -0.03    -0.07  -0.04  -0.08
     2  16     0.01  -0.01   0.00     0.00   0.00  -0.01     0.00  -0.00  -0.00
     3   6     0.07   0.07  -0.07     0.14  -0.08   0.04    -0.08   0.02   0.07
     4   7     0.01  -0.02   0.03    -0.05   0.01  -0.03     0.01  -0.00  -0.00
     5   6    -0.01  -0.01  -0.05    -0.05   0.00  -0.00     0.02   0.00   0.01
     6   8     0.01  -0.01   0.01     0.00  -0.00   0.01     0.00   0.01  -0.01
     7   8    -0.01   0.00   0.02     0.01   0.01   0.00     0.01  -0.02  -0.01
     8   1    -0.52   0.28   0.16    -0.27   0.01   0.22     0.56   0.07  -0.25
     9   1    -0.22  -0.10  -0.08     0.69   0.26   0.30     0.25   0.15   0.18
    10   1     0.54   0.24   0.33    -0.03  -0.06   0.14     0.55   0.19   0.28
    11   1    -0.02  -0.00   0.00     0.09   0.01  -0.12    -0.17  -0.02   0.17
    12   1    -0.06  -0.14   0.10     0.15   0.21  -0.22    -0.03   0.04   0.04
    13   1    -0.01   0.01  -0.02     0.07  -0.10   0.14    -0.06  -0.01   0.00
    14   1    -0.11  -0.02  -0.19     0.00   0.00   0.00    -0.05  -0.01  -0.07
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1395.6630              1415.3336              1456.0159
 Red. masses --      1.3078                 1.6732                 1.0892
 Frc consts  --      1.5009                 1.9748                 1.3605
 IR Inten    --      9.7749               393.7293                18.6735
 RamAct Fr= 1--      5.2762                 2.5421                 5.3147
  Dep-P Fr= 1--      0.7376                 0.1815                 0.6895
  Dep-U Fr= 1--      0.8490                 0.3073                 0.8162
 Alpha2 Fr= 1--      0.0011                 0.0362                 0.0056
 Beta2  Fr= 1--      0.7465                 0.1302                 0.7230
 AlphaG Fr= 1--     -0.0050                -0.0044                -0.0027
 Gamma2 Fr= 1--      2.5250                 0.4801                -0.2595
 Delta2 Fr= 1--     -0.8302                 0.4094                -0.2558
 Raman1 Fr= 1--      21.105                 10.168                 21.259
 ROA1   Fr= 1--     215.832                 59.191                -33.097
 CID1   Fr= 1--      10.227                  5.821                 -1.557
 Raman2 Fr= 1--       8.959                  1.562                  8.676
 ROA2   Fr= 1--      67.241                  8.247                 -4.182
 CID2   Fr= 1--       7.506                  5.279                 -0.482
 Raman3 Fr= 1--      17.917                  3.124                 17.352
 ROA3   Fr= 1--     215.832                 59.191                -33.097
 CID3   Fr= 1--      12.046                 18.944                 -1.907
 RC180  Fr= 1--       0.698                 -0.385                  0.632
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.02  -0.01    -0.00  -0.01  -0.02     0.05   0.02  -0.06
     2  16    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     3   6    -0.02  -0.14  -0.01    -0.05   0.04   0.04     0.00  -0.01  -0.02
     4   7     0.03   0.04   0.05     0.00  -0.02  -0.01     0.00   0.00   0.01
     5   6    -0.01   0.00  -0.01     0.13  -0.00  -0.10    -0.01  -0.01   0.01
     6   8    -0.00  -0.00   0.01    -0.02  -0.04   0.03     0.00   0.01  -0.00
     7   8    -0.01   0.01   0.01    -0.09   0.04   0.07     0.00  -0.00  -0.00
     8   1     0.02   0.75  -0.25     0.11  -0.12   0.01    -0.04   0.05  -0.02
     9   1     0.18   0.02  -0.02    -0.04   0.04   0.06    -0.41   0.32   0.47
    10   1    -0.09  -0.02  -0.07     0.11   0.00   0.09    -0.11  -0.49   0.49
    11   1     0.18   0.02  -0.14     0.69   0.07  -0.63    -0.02  -0.00   0.02
    12   1    -0.09  -0.26   0.18     0.02   0.13  -0.03    -0.01  -0.03   0.02
    13   1     0.03   0.25  -0.28    -0.01  -0.04   0.01     0.01   0.03  -0.03
    14   1     0.01   0.00   0.02    -0.01  -0.00  -0.02     0.00   0.00  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1651.5691              1833.7569              2672.3617
 Red. masses --      1.0930                 9.6526                 1.0383
 Frc consts  --      1.7566                19.1239                 4.3687
 IR Inten    --     34.5368               275.0958                 0.4201
 RamAct Fr= 1--      6.0130                11.6964                87.9417
  Dep-P Fr= 1--      0.7346                 0.2395                 0.1778
  Dep-U Fr= 1--      0.8470                 0.3864                 0.3019
 Alpha2 Fr= 1--      0.0016                 0.1427                 1.2660
 Beta2  Fr= 1--      0.8488                 0.7533                 4.4243
 AlphaG Fr= 1--      0.0091                 0.1854                 0.3027
 Gamma2 Fr= 1--      1.1345                 1.6876                 3.8122
 Delta2 Fr= 1--      0.2053                 0.4224                 1.6237
 Raman1 Fr= 1--      24.052                 46.786                351.767
 ROA1   Fr= 1--     115.480                175.523                417.928
 CID1   Fr= 1--       4.801                  3.752                  1.188
 Raman2 Fr= 1--      10.186                  9.040                 53.092
 ROA2   Fr= 1--      25.585                 37.122                 78.502
 CID2   Fr= 1--       2.512                  4.106                  1.479
 Raman3 Fr= 1--      20.372                 18.080                106.184
 ROA3   Fr= 1--     115.480                175.523                417.928
 CID3   Fr= 1--       5.669                  9.708                  3.936
 RC180  Fr= 1--       0.694                 -0.227                 -0.396
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.00     0.01   0.01   0.00    -0.00   0.00   0.00
     2  16     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.02  -0.03  -0.01
     3   6     0.03  -0.00  -0.01     0.01  -0.04  -0.00     0.00   0.00   0.00
     4   7     0.02  -0.07   0.03     0.00  -0.01   0.00    -0.00   0.00  -0.00
     5   6    -0.01  -0.00   0.01     0.03   0.70  -0.17     0.00   0.00  -0.00
     6   8     0.00   0.00  -0.00    -0.02  -0.43   0.10     0.00  -0.00   0.00
     7   8     0.00   0.00  -0.00     0.02  -0.07   0.00    -0.00  -0.00   0.00
     8   1    -0.03  -0.03   0.02    -0.01   0.02  -0.00     0.00  -0.00  -0.00
     9   1     0.00  -0.00  -0.00    -0.05   0.04   0.02    -0.00  -0.00   0.00
    10   1    -0.02  -0.01  -0.01    -0.07  -0.07   0.03     0.01  -0.01  -0.01
    11   1    -0.01  -0.00   0.03    -0.39   0.02   0.34    -0.00  -0.00   0.00
    12   1    -0.13   0.70   0.13     0.00   0.03  -0.01     0.00  -0.00   0.00
    13   1    -0.41   0.24  -0.49    -0.03  -0.02   0.01     0.00  -0.00   0.00
    14   1    -0.00  -0.00   0.00    -0.01  -0.01  -0.03    -0.53   0.80   0.28
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3029.0107              3076.3473              3138.2037
 Red. masses --      1.0823                 1.0626                 1.1031
 Frc consts  --      5.8507                 5.9248                 6.4009
 IR Inten    --     10.0562                13.7054                 1.1267
 RamAct Fr= 1--    106.8703               125.0009                52.8677
  Dep-P Fr= 1--      0.2603                 0.0726                 0.5762
  Dep-U Fr= 1--      0.4131                 0.1354                 0.7311
 Alpha2 Fr= 1--      1.2303                 2.3389                 0.1727
 Beta2  Fr= 1--      7.3582                 2.8214                 6.4423
 AlphaG Fr= 1--      0.2289                -0.3773                -0.3768
 Gamma2 Fr= 1--     -0.1553                 4.1801                -6.9679
 Delta2 Fr= 1--      0.6334                -0.1953                -1.0053
 Raman1 Fr= 1--     427.481                500.004                211.471
 ROA1   Fr= 1--       5.356                395.040               -701.091
 CID1   Fr= 1--       0.013                  0.790                 -3.315
 Raman2 Fr= 1--      88.299                 33.857                 77.307
 ROA2   Fr= 1--      -8.796                101.885               -159.188
 CID2   Fr= 1--      -0.100                  3.009                 -2.059
 Raman3 Fr= 1--     176.597                 67.713                154.614
 ROA3   Fr= 1--       5.356                395.040               -701.091
 CID3   Fr= 1--       0.030                  5.834                 -4.534
 RC180  Fr= 1--      -0.174                 -0.729                  0.462
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.01     0.04  -0.02  -0.06     0.02  -0.09   0.02
     2  16     0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     3   6    -0.03  -0.02  -0.07    -0.00  -0.00  -0.01     0.00  -0.00   0.00
     4   7     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     5   6    -0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
     6   8     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
     7   8    -0.00   0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
     8   1     0.41   0.22   0.87     0.05   0.03   0.10    -0.00  -0.00  -0.01
     9   1    -0.01   0.05  -0.03     0.03  -0.40   0.24    -0.04   0.74  -0.48
    10   1     0.05  -0.07  -0.05    -0.47   0.60   0.43    -0.25   0.31   0.23
    11   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.01  -0.00
    12   1    -0.01  -0.00  -0.01     0.00  -0.00   0.00     0.00   0.00  -0.00
    13   1     0.00  -0.01  -0.01     0.00   0.00  -0.00     0.00   0.00  -0.00
    14   1     0.00  -0.00  -0.00    -0.00   0.01   0.01    -0.00   0.01   0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3440.0024              3467.0433              3575.8782
 Red. masses --      1.0631                 1.0553                 1.0886
 Frc consts  --      7.4122                 7.4739                 8.2015
 IR Inten    --    223.0207                29.2497                15.1602
 RamAct Fr= 1--     91.3811                62.2201                63.0120
  Dep-P Fr= 1--      0.0484                 0.0924                 0.4215
  Dep-U Fr= 1--      0.0923                 0.1691                 0.5930
 Alpha2 Fr= 1--      1.8121                 1.1099                 0.4315
 Beta2  Fr= 1--      1.4054                 1.7536                 6.2279
 AlphaG Fr= 1--      0.1298                -0.5249                 0.3744
 Gamma2 Fr= 1--     -2.9431                13.1419                -5.2937
 Delta2 Fr= 1--     -0.6338                 4.0536                -5.3314
 Raman1 Fr= 1--     365.524                248.880                252.048
 ROA1   Fr= 1--    -302.816               1391.338               -678.798
 CID1   Fr= 1--      -0.828                  5.590                 -2.693
 Raman2 Fr= 1--      16.865                 21.044                 74.735
 ROA2   Fr= 1--     -65.564                282.976                -84.396
 CID2   Fr= 1--      -3.888                 13.447                 -1.129
 Raman3 Fr= 1--      33.729                 42.087                149.471
 ROA3   Fr= 1--    -302.816               1391.338               -678.798
 CID3   Fr= 1--      -8.978                 33.058                 -4.541
 RC180  Fr= 1--      -0.815                 -0.662                  0.186
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
     2  16     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00
     3   6     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
     4   7     0.01  -0.01   0.01    -0.04   0.02  -0.03    -0.01  -0.06  -0.05
     5   6    -0.00  -0.01   0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
     6   8     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     7   8     0.01  -0.06   0.01     0.00  -0.02   0.00    -0.00   0.00  -0.00
     8   1     0.00  -0.00   0.00     0.00  -0.00   0.01     0.00   0.00   0.01
     9   1    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    10   1     0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    11   1    -0.13   0.93  -0.13    -0.04   0.30  -0.04     0.00  -0.02   0.00
    12   1    -0.19  -0.01  -0.20     0.60   0.03   0.63     0.28  -0.00   0.26
    13   1    -0.01   0.11   0.08     0.02  -0.31  -0.20    -0.10   0.77   0.50
    14   1    -0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   584.363651138.252301369.74446
           X            0.99958   0.02619  -0.01219
           Y           -0.02594   0.99946   0.02040
           Z            0.01272  -0.02008   0.99972
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.14822     0.07609     0.06323
 Rotational constants (GHZ):           3.08839     1.58554     1.31758
 Zero-point vibrational energy     284670.1 (Joules/Mol)
                                   68.03778 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    101.39   134.03   292.84   396.49   443.87
          (Kelvin)            511.21   536.86   716.35   771.11   818.71
                              956.72  1095.77  1129.49  1203.64  1228.80
                             1292.57  1397.62  1510.17  1593.21  1676.04
                             1750.00  1783.47  1844.30  1910.40  2008.05
                             2036.35  2094.88  2376.24  2638.37  3844.93
                             4358.07  4426.18  4515.18  4949.40  4988.30
                             5144.89
 
 Zero-point correction=                           0.108425 (Hartree/Particle)
 Thermal correction to Energy=                    0.116188
 Thermal correction to Enthalpy=                  0.117132
 Thermal correction to Gibbs Free Energy=         0.075757
 Sum of electronic and zero-point Energies=           -722.021435
 Sum of electronic and thermal Energies=              -722.013672
 Sum of electronic and thermal Enthalpies=            -722.012728
 Sum of electronic and thermal Free Energies=         -722.054102
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.909             27.928             87.080
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.301
 Vibrational             71.131             21.966             18.493
 Vibration     1          0.598              1.968              4.140
 Vibration     2          0.602              1.954              3.593
 Vibration     3          0.639              1.835              2.101
 Vibration     4          0.677              1.719              1.561
 Vibration     5          0.698              1.658              1.370
 Vibration     6          0.731              1.564              1.143
 Vibration     7          0.745              1.527              1.067
 Vibration     8          0.853              1.255              0.663
 Vibration     9          0.891              1.171              0.574
 Vibration    10          0.925              1.098              0.506
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.142598D-34        -34.845886        -80.235618
 Total V=0       0.106208D+16         15.026156         34.599003
 Vib (Bot)       0.797534D-48        -48.098251       -110.750315
 Vib (Bot)    1  0.292664D+01          0.466369          1.073855
 Vib (Bot)    2  0.220589D+01          0.343583          0.791129
 Vib (Bot)    3  0.978319D+00         -0.009520         -0.021920
 Vib (Bot)    4  0.699292D+00         -0.155342         -0.357687
 Vib (Bot)    5  0.613462D+00         -0.212212         -0.488637
 Vib (Bot)    6  0.517473D+00         -0.286112         -0.658798
 Vib (Bot)    7  0.486864D+00         -0.312592         -0.719770
 Vib (Bot)    8  0.330716D+00         -0.480545         -1.106496
 Vib (Bot)    9  0.296748D+00         -0.527612         -1.214872
 Vib (Bot)   10  0.270726D+00         -0.567470         -1.306648
 Vib (V=0)       0.594007D+02          1.773791          4.084306
 Vib (V=0)    1  0.346904D+01          0.540210          1.243879
 Vib (V=0)    2  0.276184D+01          0.441199          1.015898
 Vib (V=0)    3  0.159868D+01          0.203763          0.469181
 Vib (V=0)    4  0.135966D+01          0.133429          0.307232
 Vib (V=0)    5  0.129141D+01          0.111065          0.255738
 Vib (V=0)    6  0.121957D+01          0.086206          0.198497
 Vib (V=0)    7  0.119788D+01          0.078413          0.180553
 Vib (V=0)    8  0.109948D+01          0.041186          0.094835
 Vib (V=0)    9  0.108143D+01          0.033998          0.078283
 Vib (V=0)   10  0.106859D+01          0.028810          0.066338
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.341685D+06          5.533626         12.741645
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3   33          3 3 3            2                            1      1      111 1 111 1 1 1                                     
     5   44          1 0 0            6                            8      6      443 3 222 1 1 0  9  88877   6  55 4   33 32 2       
     7   64          3 7 2            7                            3      5      519 2 841 6 0 5  7  95386   6  63 9   75 07 0   97  
     6   70          8 6 9            2                            4      2      656 8 206 5 7 0  1  84752   5  96 8   35 96 4   30  
 
     X   XX          X X X            X                            X      X      XXX X XXX X X X  X  XXXXX   X  XX X   XX XX X   XX  
          X                                                        X      X       X            X  X  XXX                             
          X                                                        X              X                  XX                              
          X                                                        X              X                  XX                              
          X                                                        X              X                   X                              
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000009784   -0.000012703    0.000024141
      2       16          -0.000010683   -0.000002410   -0.000007852
      3        6          -0.000005456    0.000026473   -0.000032166
      4        7           0.000020671   -0.000029716    0.000024212
      5        6           0.000059206    0.000058794   -0.000084195
      6        8          -0.000006378   -0.000036015    0.000030193
      7        8          -0.000061307   -0.000029170    0.000042898
      8        1          -0.000006865   -0.000003132    0.000005992
      9        1           0.000008251    0.000006710   -0.000006944
     10        1          -0.000004315    0.000003253   -0.000003995
     11        1           0.000014168    0.000002391    0.000005921
     12        1          -0.000015161    0.000009488    0.000002767
     13        1          -0.000004213    0.000012087    0.000001160
     14        1           0.000002297   -0.000006051   -0.000002131
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000084195 RMS     0.000026055
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.780529D+02  0.305777D+01 -0.288837D+00
      2   0.305777D+01  0.758865D+02 -0.394417D+00
      3  -0.288837D+00 -0.394417D+00  0.682973D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.299271D+00 -0.190886D+01 -0.364002D+01
      2  -0.168605D+02 -0.755204D+01 -0.287384D+02
      3   0.132146D+02  0.876822D+01  0.713823D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.609125D+02 -0.194868D+02 -0.347201D+02
      2   0.306770D+02  0.141290D+02  0.120518D+02
      3   0.302355D+02  0.535776D+01  0.226682D+02
      4  -0.252996D+01 -0.133464D+02 -0.122808D+02
      5  -0.226238D+02 -0.139676D+02 -0.410045D+02
      6  -0.220806D+01  0.917059D+01  0.121681D+02
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.727392D+00 -0.107993D+01  0.239742D+01 -0.102940D+01  0.110251D+01
      2  -0.107993D+01  0.125833D+01  0.241076D+01  0.110251D+01  0.167579D+00
      3   0.239742D+01  0.241076D+01  0.474604D+01  0.260757D+01 -0.327721D+01
                 6             7             8             9            10 
      1   0.260757D+01  0.489388D+01  0.327273D+01  0.449129D+01 -0.863354D+01
      2  -0.327721D+01  0.327273D+01 -0.881976D+00  0.157590D+01  0.650746D+00
      3   0.282846D+01  0.449129D+01  0.157590D+01  0.313919D+01 -0.306572D+01
                11            12            13            14            15 
      1   0.650746D+00 -0.306572D+01  0.262940D+01 -0.400865D+01 -0.921629D+00
      2  -0.393166D+01 -0.726144D+00 -0.400865D+01  0.260144D+01  0.294759D+00
      3  -0.726144D+00 -0.485874D+01 -0.921629D+00  0.294759D+00  0.241470D-01
                16            17            18            19            20 
      1  -0.443323D+01 -0.187055D+01 -0.586941D+01  0.346180D+00  0.222621D+01
      2  -0.187055D+01  0.453785D+00 -0.936596D+00  0.222621D+01 -0.112634D+01
      3  -0.586941D+01 -0.936596D+00 -0.743719D+01 -0.167784D+01 -0.186685D+01
                21            22            23            24            25 
      1  -0.167784D+01  0.172719D+01 -0.149947D+01 -0.111025D+01 -0.272077D+01
      2  -0.186685D+01 -0.149947D+01 -0.576605D+00  0.132378D+01 -0.189642D+01
      3  -0.212101D+01 -0.111025D+01  0.132378D+01 -0.736655D+00 -0.328390D+01
                26            27            28            29            30 
      1  -0.189642D+01 -0.328390D+01  0.215298D+01  0.120813D+01  0.109976D+01
      2   0.370084D+00 -0.176716D+01  0.120813D+01  0.367458D+01 -0.694755D-02
      3  -0.176716D+01 -0.429653D+01  0.109976D+01 -0.694755D-02  0.154937D+01
                31            32            33            34            35 
      1   0.825106D+00  0.264243D+01 -0.886400D-01  0.194591D+01  0.712199D+00
      2   0.264243D+01 -0.203184D+00 -0.283378D+01  0.712199D+00 -0.289396D+01
      3  -0.886400D-01 -0.283378D+01  0.988869D-02  0.193642D+01 -0.745584D-02
                36            37            38            39            40 
      1   0.193642D+01  0.723228D+00 -0.147274D+01  0.706636D+00 -0.376798D+00
      2  -0.745584D-02 -0.147274D+01  0.167018D+01  0.831277D+00  0.569198D+00
      3   0.478664D-01  0.706636D+00  0.831277D+00  0.526003D+00  0.715756D+00
                41            42            43            44            45 
      1   0.569198D+00  0.715756D+00 -0.663868D+00  0.138845D+01 -0.638718D-01
      2   0.512738D+01 -0.206620D+01  0.138845D+01 -0.262623D+01  0.271704D+00
      3  -0.206620D+01  0.406142D+00 -0.638718D-01  0.271704D+00 -0.138702D+00
                46            47            48            49            50 
      1  -0.178808D+00 -0.268707D+01  0.665261D+00 -0.374756D+01  0.962059D+00
      2  -0.268707D+01  0.348290D+00 -0.550320D+00  0.962059D+00 -0.124964D+02
      3   0.665261D+00 -0.550320D+00 -0.127095D+00 -0.174208D-01  0.235621D+01
                51            52            53            54            55 
      1  -0.174208D-01  0.141298D+01 -0.651727D+00  0.189940D+00  0.566219D+01
      2   0.235621D+01 -0.651727D+00  0.180290D+01 -0.284485D+01  0.384120D+00
      3  -0.266712D+01  0.189940D+00 -0.284485D+01  0.211896D+01 -0.238431D+01
                56            57            58            59            60 
      1   0.384120D+00 -0.238431D+01 -0.204290D+01  0.280422D+01  0.827849D+00
      2   0.103680D+01 -0.202944D+00  0.280422D+01 -0.350503D+01 -0.571384D+00
      3  -0.202944D+00  0.126826D+01  0.827849D+00 -0.571384D+00 -0.626029D+00
                61            62            63            64            65 
      1  -0.183181D+01 -0.272237D+00  0.225515D+01  0.217248D+01  0.279469D+00
      2  -0.272237D+00  0.467552D+00  0.324196D+00  0.279469D+00  0.903122D+00
      3   0.225515D+01  0.324196D+00 -0.315705D+01  0.233153D+01  0.933596D+00
                66            67            68            69            70 
      1   0.233153D+01  0.222845D+00  0.113092D+01  0.710714D+00  0.332245D+01
      2   0.933596D+00  0.113092D+01  0.150998D+01  0.129784D+01  0.974772D+00
      3   0.227460D+01  0.710714D+00  0.129784D+01  0.112790D+01  0.291040D+01
                71            72            73            74            75 
      1   0.974772D+00  0.291040D+01  0.518715D+00 -0.658109D+00  0.611326D+00
      2   0.170793D+01  0.187156D+01 -0.658109D+00 -0.412863D+00 -0.107352D+00
      3   0.187156D+01  0.728082D+01  0.611326D+00 -0.107352D+00 -0.282282D+00
                76            77            78            79            80 
      1  -0.176785D+01 -0.411624D+00 -0.619196D+00  0.511487D+00 -0.174577D+00
      2  -0.411624D+00 -0.346021D+01  0.264599D+01 -0.174577D+00  0.175512D+01
      3  -0.619196D+00  0.264599D+01 -0.429851D+01 -0.258254D+00 -0.214333D+01
                81            82            83            84            85 
      1  -0.258254D+00 -0.270577D+01  0.143887D+01  0.142962D+01  0.221518D+01
      2  -0.214333D+01  0.143887D+01 -0.146591D+01 -0.141705D+01 -0.141323D+01
      3   0.398408D+01  0.142962D+01 -0.141705D+01 -0.277434D+01 -0.124102D+01
                86            87            88            89            90 
      1  -0.141323D+01 -0.124102D+01  0.986035D+00 -0.923586D+00 -0.207977D+01
      2   0.313269D+01  0.256427D+01 -0.923586D+00  0.150018D+01  0.153957D+01
      3   0.256427D+01  0.254099D+01 -0.207977D+01  0.153957D+01  0.305170D+01
                91            92            93            94            95 
      1   0.777852D+00  0.142203D+01  0.616802D-01  0.362891D+01 -0.890101D+00
      2   0.142203D+01 -0.396765D+00 -0.336780D+00 -0.890101D+00  0.483876D+01
      3   0.616802D-01 -0.336780D+00  0.260404D+00 -0.139201D+01 -0.538498D+00
                96            97            98            99           100 
      1  -0.139201D+01 -0.411877D+00 -0.440839D+00  0.682144D+00 -0.306378D+01
      2  -0.538498D+00 -0.440839D+00 -0.660235D+00  0.611482D+00 -0.105248D+01
      3   0.151324D+01  0.682144D+00  0.611482D+00 -0.138413D+01 -0.177251D+01
               101           102           103           104           105 
      1  -0.105248D+01 -0.177251D+01 -0.106894D+01 -0.178464D+01  0.228795D-01
      2  -0.301407D+01  0.299140D+00 -0.178464D+01 -0.216507D+00 -0.705324D+00
      3   0.299140D+00 -0.143825D+01  0.228795D-01 -0.705324D+00  0.361320D+00
               106           107           108           109           110 
      1  -0.330836D+01 -0.614683D+00 -0.115802D+01  0.313371D+00  0.837070D+00
      2  -0.614683D+00 -0.223635D+01  0.101408D+01  0.837070D+00 -0.112037D+01
      3  -0.115802D+01  0.101408D+01 -0.291120D+01 -0.635864D-02 -0.586684D-01
               111           112           113           114           115 
      1  -0.635864D-02  0.140828D+01 -0.840189D+00 -0.194266D+00  0.572204D+00
      2  -0.586684D-01 -0.840189D+00  0.848951D+01  0.198788D+01 -0.411100D-01
      3   0.486760D-01 -0.194266D+00  0.198788D+01  0.155401D+01 -0.123731D+00
               116           117           118           119           120 
      1  -0.411100D-01 -0.123731D+00  0.118751D+01 -0.149632D+01 -0.396486D+00
      2   0.377317D+01  0.181788D+01 -0.149632D+01  0.257668D+01  0.798288D+00
      3   0.181788D+01  0.136963D+01 -0.396486D+00  0.798288D+00  0.928356D+00
               121           122           123           124           125 
      1  -0.262347D+01  0.163657D+01  0.699675D+00 -0.275045D+00  0.537584D+00
      2   0.163657D+01 -0.540941D+01 -0.247833D+01  0.537584D+00 -0.253198D+01
      3   0.699675D+00 -0.247833D+01 -0.203779D+01  0.371624D+00 -0.132698D+01
               126 
      1   0.371624D+00
      2  -0.132698D+01
      3  -0.166744D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.301734D+01  0.718413D+00  0.456883D+01 -0.214322D+01 -0.135246D+01
      2   0.505670D+01  0.160737D+01 -0.485679D+01  0.111191D+01  0.260199D+01
      3  -0.227899D+01  0.915561D+00  0.137076D+01  0.749162D+01  0.458546D+01
                 6             7             8             9            10 
      1  -0.946746D+01  0.417408D+01 -0.698345D+00  0.439632D+01 -0.365131D+01
      2  -0.799393D+01 -0.140585D+02 -0.523366D+01 -0.114538D+02  0.112732D+02
      3  -0.228868D+01  0.327218D+01 -0.450432D+00  0.202436D+01  0.411265D+01
                11            12            13            14            15 
      1   0.655735D+00 -0.334825D+01 -0.198923D+01 -0.671928D+01 -0.116338D+02
      2   0.626393D+01  0.218911D+02  0.687062D+01 -0.852639D+00  0.496557D+00
      3  -0.174294D+02 -0.241404D+01  0.387833D+00  0.100972D+02  0.301095D+01
                16            17            18            19            20 
      1   0.126073D+00  0.548722D+01 -0.841731D+00  0.406321D+01 -0.327735D+00
      2   0.206176D+01 -0.248578D+00  0.111893D+02 -0.594745D+01 -0.408924D+01
      3  -0.366011D+01  0.355002D+01  0.722686D+00 -0.891069D+00 -0.294301D+01
                21            22            23            24            25 
      1  -0.536221D+00 -0.284058D+00 -0.709068D+00  0.127423D+01  0.510813D+00
      2   0.145241D+01 -0.623091D+01  0.232969D-01 -0.138066D+01 -0.935499D+00
      3  -0.526619D+00  0.416580D+01  0.392980D+01  0.513755D+00  0.978585D+00
                26            27            28            29            30 
      1   0.633644D+01 -0.214719D+01 -0.538286D+01 -0.307713D+01 -0.424329D+01
      2  -0.167202D+01  0.938834D+00  0.323986D+01 -0.180934D+00  0.750599D+01
      3  -0.136513D+01 -0.610787D+00  0.627113D+01 -0.392679D+01  0.403410D+01
                31            32            33            34            35 
      1  -0.143462D+01  0.100577D+02 -0.317847D+01 -0.586938D+01  0.446251D+01
      2   0.198383D+01 -0.177171D+01  0.607625D+00  0.767976D+00  0.229007D+01
      3   0.451078D+01  0.352614D+01  0.208176D+01  0.488454D+01  0.604863D+01
                36            37            38            39            40 
      1   0.114337D+01 -0.117602D+01  0.314371D+01  0.815619D+00  0.358762D+01
      2  -0.891421D+00 -0.127234D+02  0.350115D+01 -0.768540D+00 -0.144595D+01
      3   0.363776D+01  0.661008D+01 -0.627201D+01 -0.861393D+00 -0.860690D+01
                41            42            43            44            45 
      1   0.178296D+01  0.580704D+01 -0.254785D+01  0.680538D+01 -0.250213D+01
      2   0.613451D+00  0.289690D+01 -0.121149D+02  0.346164D+01  0.906797D+01
      3  -0.101600D+02 -0.121237D+01  0.174817D+01 -0.220463D+01  0.792824D-01
                46            47            48            49            50 
      1   0.108125D+01 -0.206885D+00  0.490416D+00  0.724314D+00 -0.241486D+01
      2   0.348647D+01 -0.200304D+01  0.281832D+01  0.294699D+01  0.427068D+00
      3   0.305154D+01 -0.597577D+00  0.568004D+00  0.142138D+02  0.176978D+02
                51            52            53            54            55 
      1  -0.115319D+02  0.470066D+00  0.187203D+00  0.237478D+01  0.482593D+00
      2  -0.480670D+01 -0.913281D+00 -0.529952D+01  0.963348D+00  0.203507D+01
      3  -0.215278D+01 -0.158135D+01 -0.112901D+01  0.472333D+01 -0.769967D+00
                56            57            58            59            60 
      1  -0.414157D+01 -0.134377D+01 -0.403167D+01  0.750072D+01 -0.264358D+01
      2  -0.193549D+01  0.687442D+01 -0.832194D+00  0.752738D+00 -0.170444D+01
      3  -0.927361D+01  0.859687D+00 -0.625677D+01  0.149685D+02  0.193238D+01
                61            62            63            64            65 
      1   0.122694D+01  0.294522D+01  0.233137D+00 -0.952494D+00  0.125854D+01
      2   0.407398D+01 -0.116337D+01 -0.972285D+01 -0.147738D+01 -0.262781D+00
      3  -0.582853D+00  0.279710D+01 -0.130428D+01  0.134092D+01 -0.158179D+01
                66            67            68            69            70 
      1  -0.807830D+00  0.826544D+00  0.197255D+01 -0.554971D+00 -0.237299D+00
      2   0.228728D+00  0.458318D+00 -0.886729D+00  0.479783D+00 -0.450457D+01
      3   0.126957D+01  0.540510D+00 -0.107905D+01 -0.200540D+00  0.148013D+01
                71            72            73            74            75 
      1   0.229262D+01 -0.230047D+01 -0.823338D+00  0.548258D+00 -0.441641D+00
      2  -0.296888D+00  0.499547D+00 -0.324229D+01  0.668573D+00  0.399348D+00
      3  -0.864513D+00  0.771623D+00 -0.134142D+01 -0.888201D+00 -0.293890D+00
                76            77            78            79            80 
      1   0.384982D+00 -0.567535D+01  0.310097D+01 -0.132450D+00  0.494622D+01
      2   0.394029D+01 -0.255632D+01  0.569125D+01 -0.247765D+01  0.217793D+01
      3   0.188159D+01 -0.518508D+01  0.351349D+01 -0.758330D+00  0.182562D+01
                81            82            83            84            85 
      1  -0.318214D+01  0.178849D+01 -0.167762D+01 -0.908340D+00 -0.135950D+01
      2  -0.283966D+01  0.170154D+01 -0.853641D-01  0.298885D+01 -0.270029D+01
      3  -0.260149D+01  0.102315D+01 -0.318410D+01 -0.181485D+01  0.485398D+00
                86            87            88            89            90 
      1   0.378757D+01  0.131924D+01 -0.848216D+00  0.341208D+01  0.333975D+00
      2  -0.130980D+01 -0.185033D+01 -0.739618D+00 -0.646239D+00 -0.833844D+00
      3   0.399144D+01  0.305277D+01 -0.401034D+00  0.188573D+01  0.143279D+01
                91            92            93            94            95 
      1  -0.153132D+01  0.308122D+01 -0.773318D+00  0.399273D+01 -0.891560D+01
      2  -0.174973D+01  0.921564D+00 -0.711335D-02  0.102569D+01 -0.342194D+01
      3  -0.113880D+01  0.359307D+01  0.102446D+01  0.775010D+01 -0.183822D+02
                96            97            98            99           100 
      1   0.488070D-01 -0.718356D+00  0.172436D+01  0.681329D+00  0.706844D+01
      2   0.337612D+01 -0.106615D+01  0.165633D+01 -0.692689D+00 -0.480951D+01
      3  -0.542531D-01  0.173328D+00  0.168298D+00 -0.295358D+00 -0.104184D+02
               101           102           103           104           105 
      1   0.261075D+01  0.527526D+01  0.213133D+01  0.221809D+01 -0.227595D+00
      2  -0.138736D+01 -0.266908D+01 -0.216674D+01 -0.254348D+01 -0.838847D+00
      3  -0.448646D+01 -0.469563D+01 -0.268035D+01 -0.354238D+01  0.117327D+00
               106           107           108           109           110 
      1   0.527288D+01  0.123531D+01  0.565884D+01  0.532799D+00  0.531902D+00
      2  -0.571480D+01 -0.170016D+01 -0.144404D+01  0.215816D+00  0.204154D+00
      3  -0.884686D+01 -0.149368D+01 -0.308913D+01 -0.202747D+00  0.154088D+01
               111           112           113           114           115 
      1   0.304720D+00  0.108233D+01 -0.624870D+01 -0.550235D+01  0.386358D+00
      2   0.235518D-01 -0.159046D+00  0.165703D+01  0.796881D+00 -0.694340D+00
      3  -0.274236D+00  0.549299D+01 -0.639811D+01 -0.218279D+01  0.208750D+01
               116           117           118           119           120 
      1  -0.418739D+01 -0.387265D+01  0.151789D+01 -0.311759D+01  0.947811D+00
      2   0.146253D+01  0.874227D+00  0.279194D+01 -0.342182D+01 -0.173594D+01
      3  -0.262491D+01 -0.159420D+01 -0.689835D+01  0.659188D+01  0.195367D+01
               121           122           123           124           125 
      1  -0.133832D+01  0.491503D+01 -0.955377D+00 -0.283380D+00  0.299270D+01
      2  -0.480253D+01  0.726704D+01  0.422979D+01 -0.270878D+01  0.368395D+01
      3   0.964804D+01 -0.125216D+02 -0.627739D+01  0.120610D+01 -0.614308D+01
               126 
      1  -0.175037D+00
      2   0.449144D+01
      3  -0.389660D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.643248D+01 -0.106704D+01 -0.648023D+01 -0.240444D+01  0.536196D+01
      2  -0.278370D+00 -0.389368D+01  0.553843D+01 -0.190181D+01  0.150622D+01
      3   0.671084D+01  0.496072D+01  0.941802D+00  0.430625D+01 -0.686818D+01
      4   0.339051D+01 -0.560349D+01 -0.579571D+01 -0.294959D+01  0.216655D+01
      5  -0.386869D+01 -0.826022D+01 -0.170053D+02 -0.118396D+02  0.116339D+02
      6  -0.275373D+01  0.402221D+01  0.391562D+01  0.576148D+01  0.188902D+01
                 6             7             8             9            10 
      1  -0.848734D+01 -0.220721D+02 -0.952063D+01 -0.988850D+01  0.575689D+02
      2   0.534079D+01  0.970851D+01  0.790704D+00  0.557603D+01 -0.305576D+02
      3   0.314655D+01  0.123636D+02  0.872993D+01  0.431246D+01 -0.270113D+02
      4   0.834393D+01 -0.128163D+02 -0.138669D+01 -0.863405D-01  0.545502D+01
      5  -0.393753D+01 -0.167957D+02 -0.844278D+00 -0.961905D+01  0.152486D+02
      6  -0.114729D+02  0.265371D+01 -0.964576D+01  0.140987D+01 -0.164794D+01
                11            12            13            14            15 
      1  -0.403876D+01  0.761121D+01 -0.149280D+02  0.127279D+02  0.589197D+01
      2   0.809521D+01 -0.615168D+01  0.148225D+02  0.608267D+01 -0.646794D+01
      3  -0.405645D+01 -0.145953D+01  0.105535D+00 -0.188105D+02  0.575969D+00
      4   0.278825D+02  0.173451D+01  0.320245D+02  0.995468D+00  0.106177D+01
      5  -0.244289D-01  0.341331D+02  0.163639D+01  0.198185D+01  0.382365D+01
      6   0.693346D+01  0.443803D+01  0.512032D+01 -0.950701D+01  0.108802D+02
                16            17            18            19            20 
      1   0.112077D+02  0.858672D+01  0.108925D+02 -0.733248D+00  0.585443D+01
      2  -0.106760D+02 -0.535184D+01 -0.249903D+02  0.820341D+01 -0.154063D+01
      3  -0.531724D+00 -0.323488D+01  0.140978D+02 -0.747016D+01 -0.431380D+01
      4   0.645306D+01 -0.174485D+01  0.468940D+01  0.179528D+01  0.611299D+00
      5   0.390837D+02  0.719888D+01  0.279784D+02 -0.358374D+01 -0.112833D+01
      6   0.696239D+01  0.102913D+02 -0.175045D+00 -0.363346D+01 -0.469723D+01
                21            22            23            24            25 
      1   0.618543D+01  0.168143D+00 -0.706050D+00  0.320803D+00  0.111942D+02
      2   0.288349D+01  0.205149D+01 -0.258746D+01  0.274947D+01 -0.896289D+00
      3  -0.906892D+01 -0.221963D+01  0.329351D+01 -0.307028D+01 -0.102980D+02
      4  -0.303560D+01 -0.566834D+01 -0.585060D+01  0.148151D+01  0.375156D+01
      5  -0.617447D+01  0.212785D+01 -0.885434D+00 -0.668576D+01 -0.357354D+01
      6  -0.656219D+01 -0.207655D+01  0.858317D+00 -0.215864D+01 -0.530746D+01
                26            27            28            29            30 
      1   0.160387D+01  0.680095D+01  0.639352D+01 -0.114093D+02  0.974130D-01
      2   0.971298D+01  0.629808D+01 -0.234784D+00  0.161746D+02 -0.638655D-02
      3  -0.113168D+02 -0.130990D+02 -0.615874D+01 -0.476527D+01 -0.910264D-01
      4   0.123749D+01 -0.566239D+01  0.209935D+01  0.391149D+01  0.478264D+01
      5  -0.364971D+01 -0.892332D+01 -0.204964D+01  0.317228D+00  0.520040D+01
      6  -0.187885D+01 -0.869754D+01  0.434194D+01 -0.162507D+01  0.749574D+01
                31            32            33            34            35 
      1  -0.553292D+01  0.986017D+00  0.865467D+01 -0.335479D+01  0.915524D+01
      2   0.934486D+01 -0.196627D+01 -0.133056D+02  0.413969D+01 -0.187608D+02
      3  -0.381193D+01  0.980252D+00  0.465091D+01 -0.784904D+00  0.960551D+01
      4   0.832020D+01  0.925817D+01 -0.383307D+01  0.352237D+01 -0.485123D+01
      5  -0.625148D+00 -0.240760D+01  0.225292D+01  0.434999D+01  0.903628D+00
      6  -0.153153D+01 -0.164074D+02  0.406595D+01  0.539921D+01  0.134595D+00
                36            37            38            39            40 
      1   0.118900D+01 -0.636718D+01 -0.468020D+01  0.172998D+01 -0.170636D+01
      2  -0.369826D+01  0.119139D+01  0.186080D+01 -0.831979D+01  0.368448D+01
      3   0.250926D+01  0.517579D+01  0.281939D+01  0.658981D+01 -0.197812D+01
      4   0.603745D+01 -0.494652D+01  0.118148D+01  0.237817D+01 -0.989546D+01
      5  -0.417536D+01  0.786381D+01  0.267591D+01 -0.372830D+01  0.481905D+01
      6  -0.195200D+01  0.720594D+00 -0.269977D+00  0.151170D+00 -0.213287D+01
                41            42            43            44            45 
      1   0.171908D+02 -0.299988D+01  0.132575D+02  0.195834D+01 -0.614217D-01
      2  -0.283026D+02 -0.885918D+00 -0.107866D+02  0.302350D+01 -0.100736D+01
      3   0.111117D+02  0.388580D+01 -0.247089D+01 -0.498183D+01  0.106878D+01
      4   0.188202D+02 -0.511141D+01  0.855765D+01 -0.240909D+01  0.210946D+01
      5  -0.831304D+01  0.452049D+01 -0.801114D+00  0.182022D+01  0.933516D+01
      6   0.766583D+01 -0.999056D+01  0.282573D+01  0.222478D+00  0.281581D+01
                46            47            48            49            50 
      1   0.346170D+01 -0.641342D+01  0.988350D+00 -0.647043D+01 -0.294783D+02
      2   0.360563D+01  0.270886D+01  0.270676D+00  0.169302D+00  0.530582D+02
      3  -0.706733D+01  0.370456D+01 -0.125903D+01  0.630112D+01 -0.235799D+02
      4  -0.871133D+01  0.138210D+02 -0.348944D+01  0.189709D+02 -0.353121D+02
      5   0.347859D+01 -0.336610D+01  0.590499D+01 -0.258611D+01  0.109147D+02
      6  -0.232319D+01  0.159391D+01 -0.196622D+01  0.318001D+01 -0.113196D+02
                51            52            53            54            55 
      1   0.698905D+01  0.369649D+00  0.354423D+01 -0.791417D+01  0.409892D+02
      2  -0.512385D+01  0.161210D+01 -0.471505D+01  0.440868D+01 -0.262914D+02
      3  -0.186520D+01 -0.198175D+01  0.117082D+01  0.350549D+01 -0.146978D+02
      4   0.661397D+01 -0.451048D+01  0.486370D+01 -0.870556D+01  0.340749D+01
      5  -0.992366D+01  0.484268D+01 -0.952882D+01  0.638755D+01 -0.158390D+02
      6   0.166494D+02 -0.282653D+01  0.151821D+02 -0.695003D+01  0.849111D+00
                56            57            58            59            60 
      1   0.260124D+01 -0.842905D+01 -0.694019D+01  0.820793D+01  0.261782D+01
      2   0.511645D-01  0.103878D+02  0.637414D+01 -0.440532D+01 -0.227876D+01
      3  -0.265240D+01 -0.195880D+01  0.566048D+00 -0.380261D+01 -0.339060D+00
      4   0.100273D+02 -0.689747D+00  0.132247D+02 -0.957704D+01 -0.265204D+01
      5  -0.664260D+00  0.157305D+02  0.356522D+01 -0.352646D+01 -0.319720D+01
      6  -0.124280D+01  0.870953D+00 -0.238075D+01  0.300344D+01  0.641783D+01
                61            62            63            64            65 
      1  -0.113237D+02 -0.146327D+01  0.310758D+01  0.239286D+01 -0.148699D+01
      2   0.107761D+02  0.310952D+00 -0.138297D+02 -0.634238D+01  0.226077D+00
      3   0.547554D+00  0.115232D+01  0.107221D+02  0.394952D+01  0.126092D+01
      4  -0.348595D+01 -0.141464D+01  0.746893D+00  0.378497D+01  0.539347D+01
      5   0.161619D+02  0.176960D+01 -0.196811D+02  0.883924D+01  0.343136D+01
      6  -0.996081D+00  0.436484D+01  0.915085D+00  0.468716D+01  0.410063D+01
                66            67            68            69            70 
      1  -0.224749D+01 -0.113019D+01 -0.447049D+01 -0.354591D+01 -0.427977D+01
      2  -0.543059D+01  0.297503D+00  0.169815D+01  0.101236D+01 -0.404907D+01
      3   0.767808D+01  0.832686D+00  0.277233D+01  0.253356D+01  0.832884D+01
      4   0.395562D+01  0.464571D+01  0.338847D+01  0.307057D+01  0.262032D+01
      5   0.116063D+02  0.215293D+01  0.302816D+01  0.307540D+01  0.100271D+02
      6   0.517842D+01  0.401735D+01  0.526326D+01  0.844919D+01  0.542420D+01
                71            72            73            74            75 
      1  -0.506947D+01 -0.151716D+02  0.562877D+00  0.163399D+01 -0.218342D+01
      2  -0.117277D+01 -0.137141D+02 -0.750561D+00  0.372556D-01  0.424084D+00
      3   0.624224D+01  0.288857D+02  0.187684D+00 -0.167124D+01  0.175934D+01
      4   0.346407D+01  0.533843D+01  0.749529D+00  0.299888D+01 -0.126096D+01
      5   0.389271D+01  0.160523D+02 -0.104134D+01 -0.151071D+01  0.546473D+01
      6   0.845257D+01  0.149697D+02 -0.253593D+01  0.106171D+00 -0.511912D+00
                76            77            78            79            80 
      1   0.420731D+01 -0.749986D+01  0.112334D+02 -0.299164D+00  0.670503D+01
      2  -0.288600D+01  0.181055D+01 -0.723127D-01  0.755786D+00  0.137285D+01
      3  -0.132131D+01  0.568931D+01 -0.111610D+02 -0.456622D+00 -0.807788D+01
      4   0.298995D+01  0.528093D+01 -0.390760D+01  0.470177D-01 -0.120586D+01
      5  -0.418240D+00 -0.660873D+01  0.104554D+02  0.437948D+01  0.405029D+01
      6  -0.166478D+00 -0.126564D+02  0.133869D+02 -0.105380D+01  0.100094D+02
                81            82            83            84            85 
      1  -0.113974D+02  0.764575D+01 -0.190345D+01 -0.123023D+01 -0.223478D+01
      2  -0.636240D+01 -0.574458D+01  0.196920D+01  0.497479D+01  0.222959D+01
      3   0.177598D+02 -0.190117D+01 -0.657483D-01 -0.374456D+01  0.519395D-02
      4   0.171101D+01 -0.741401D+01  0.826402D+01  0.696021D+01  0.810042D+01
      5  -0.800034D+01 -0.109061D+02  0.821533D+01  0.146461D+02  0.875111D+01
      6  -0.116903D+02  0.529951D+01 -0.435180D+01 -0.431028D+01 -0.550931D+01
                86            87            88            89            90 
      1  -0.385449D+01 -0.319837D+01  0.100518D+01 -0.189591D+01 -0.386489D+01
      2   0.310381D+01 -0.175798D+01  0.348797D+01 -0.184619D+01 -0.703681D+01
      3   0.750678D+00  0.495634D+01 -0.449316D+01  0.374210D+01  0.109017D+02
      4  -0.120095D+02 -0.925491D+01  0.457161D+01 -0.483121D+01 -0.669788D+01
      5  -0.108265D+02 -0.109355D+02  0.110380D+02 -0.716622D+01 -0.132575D+02
      6   0.105043D+02  0.105035D+02 -0.385982D+01  0.833894D+01  0.849553D+01
                91            92            93            94            95 
      1  -0.738382D+00  0.406854D+01 -0.534852D-01  0.149028D+02 -0.507691D+01
      2   0.287504D+01 -0.204868D+01 -0.116411D+01 -0.109395D+02  0.554993D+01
      3  -0.213666D+01 -0.201986D+01  0.121760D+01 -0.396332D+01 -0.473023D+00
      4   0.703135D+01  0.859956D+00 -0.165973D+01  0.143543D+01  0.159543D+02
      5   0.496142D+00 -0.237204D+01 -0.162686D+00 -0.765906D+01 -0.147459D+01
      6  -0.134013D+01 -0.486925D+00  0.201302D+01 -0.162234D+01 -0.520950D+01
                96            97            98            99           100 
      1  -0.338128D+01  0.107656D+01  0.258461D+00 -0.879677D+00  0.232517D+01
      2   0.422497D+01 -0.300061D+00  0.523213D+00 -0.147241D+01 -0.397924D+01
      3  -0.843690D+00 -0.776497D+00 -0.781674D+00  0.235208D+01  0.165407D+01
      4  -0.360781D+01 -0.191541D+01 -0.264498D+01  0.305215D+01 -0.483753D+01
      5   0.759002D+01  0.312395D+01  0.268910D+01 -0.334611D+01  0.274888D+01
      6   0.155616D+01  0.170320D+01  0.267266D+01 -0.312029D+01 -0.502190D+01
               101           102           103           104           105 
      1   0.842074D+01 -0.492572D+00  0.364391D+01  0.148506D+01  0.198211D+01
      2  -0.115045D+02  0.142789D+00 -0.543205D+01 -0.128148D+00 -0.192610D+01
      3   0.308377D+01  0.349783D+00  0.178815D+01 -0.135691D+01 -0.560118D-01
      4   0.460555D+01 -0.452864D+01  0.345945D+01 -0.254180D+01  0.210595D+01
      5  -0.234450D-01  0.122886D+01  0.442096D+00  0.207686D+01 -0.163645D+01
      6   0.315191D+01 -0.734285D+01  0.241461D+01 -0.176502D+01  0.256234D+01
               106           107           108           109           110 
      1   0.246439D+00  0.621751D+01 -0.489826D+01 -0.104600D+01  0.371491D+01
      2  -0.254977D+01 -0.672695D+01 -0.474717D+00  0.284214D+01 -0.675069D+01
      3   0.230333D+01  0.509438D+00  0.537297D+01 -0.179614D+01  0.303577D+01
      4  -0.659400D+01  0.241525D+01 -0.502864D+01  0.254642D-01  0.555799D+01
      5   0.284675D+01 -0.115617D+01  0.266823D+01 -0.538241D+00  0.108829D+01
      6  -0.474637D+01  0.482893D+01 -0.103755D+02  0.911517D+00 -0.108627D+01
               111           112           113           114           115 
      1   0.137008D+00  0.217683D+01 -0.265044D+02 -0.675933D+01  0.530692D-01
      2  -0.105706D-01 -0.404070D+01  0.459204D+02  0.108952D+02 -0.268604D+00
      3  -0.126437D+00  0.186387D+01 -0.194160D+02 -0.413589D+01  0.215535D+00
      4   0.106475D+01  0.474475D+01  0.161034D+00 -0.175850D+00  0.121911D+01
      5   0.167608D+01 -0.202135D+00  0.119044D+01  0.704022D+00  0.138715D+01
      6  -0.537431D+00 -0.130582D+01  0.147796D+02  0.891329D+01 -0.528556D+00
               116           117           118           119           120 
      1  -0.122670D+02 -0.668700D+01 -0.195215D+01  0.878236D+01  0.398197D+01
      2   0.185197D+02  0.779337D+01  0.342599D+01 -0.742348D+01 -0.334642D+01
      3  -0.625276D+01 -0.110636D+01 -0.147384D+01 -0.135888D+01 -0.635553D+00
      4   0.100431D+01  0.380853D+00  0.122818D+01 -0.362499D+01 -0.810495D+00
      5   0.101589D+01  0.671409D+00 -0.113729D+01  0.122701D+01 -0.222845D+00
      6   0.131695D+02  0.841159D+01  0.244645D+01 -0.614821D+01 -0.283206D+01
               121           122           123           124           125 
      1   0.142098D+02 -0.189601D+02 -0.905473D+01  0.311168D+01 -0.755019D+01
      2  -0.969674D+01  0.198418D+02  0.706974D+01 -0.761239D+00  0.458257D+01
      3  -0.451305D+01 -0.881614D+00  0.198499D+01 -0.235045D+01  0.296762D+01
      4  -0.134966D+01  0.123237D+02  0.557616D+01 -0.142056D+01  0.750375D+01
      5  -0.164356D+00  0.321638D+01  0.389418D+01  0.198262D+01  0.206265D+01
      6  -0.405695D+01  0.125068D+02  0.853468D+01 -0.259206D+01  0.974370D+01
               126 
      1  -0.675860D+01
      2   0.297829D+01
      3   0.378032D+01
      4   0.211516D+01
      5   0.362099D+01
      6   0.554869D+01
 Leave Link  716 at Fri Aug 13 11:17:21 2021, MaxMem=  6442450944 cpu:               0.5 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.780529D+02  0.305777D+01 -0.288837D+00
      2   0.305777D+01  0.758865D+02 -0.394417D+00
      3  -0.288837D+00 -0.394417D+00  0.682973D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.299271D+00 -0.190886D+01 -0.364002D+01
      2  -0.168605D+02 -0.755204D+01 -0.287384D+02
      3   0.132146D+02  0.876822D+01  0.713823D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.609125D+02 -0.194868D+02 -0.347201D+02
      2   0.306770D+02  0.141290D+02  0.120518D+02
      3   0.302355D+02  0.535776D+01  0.226682D+02
      4  -0.252996D+01 -0.133464D+02 -0.122808D+02
      5  -0.226238D+02 -0.139676D+02 -0.410045D+02
      6  -0.220806D+01  0.917059D+01  0.121681D+02
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.727392D+00 -0.107993D+01  0.239742D+01 -0.102940D+01  0.110251D+01
      2  -0.107993D+01  0.125833D+01  0.241076D+01  0.110251D+01  0.167579D+00
      3   0.239742D+01  0.241076D+01  0.474604D+01  0.260757D+01 -0.327721D+01
                 6             7             8             9            10 
      1   0.260757D+01  0.489388D+01  0.327273D+01  0.449129D+01 -0.863354D+01
      2  -0.327721D+01  0.327273D+01 -0.881976D+00  0.157590D+01  0.650746D+00
      3   0.282846D+01  0.449129D+01  0.157590D+01  0.313919D+01 -0.306572D+01
                11            12            13            14            15 
      1   0.650746D+00 -0.306572D+01  0.262940D+01 -0.400865D+01 -0.921629D+00
      2  -0.393166D+01 -0.726144D+00 -0.400865D+01  0.260144D+01  0.294759D+00
      3  -0.726144D+00 -0.485874D+01 -0.921629D+00  0.294759D+00  0.241470D-01
                16            17            18            19            20 
      1  -0.443323D+01 -0.187055D+01 -0.586941D+01  0.346180D+00  0.222621D+01
      2  -0.187055D+01  0.453785D+00 -0.936596D+00  0.222621D+01 -0.112634D+01
      3  -0.586941D+01 -0.936596D+00 -0.743719D+01 -0.167784D+01 -0.186685D+01
                21            22            23            24            25 
      1  -0.167784D+01  0.172719D+01 -0.149947D+01 -0.111025D+01 -0.272077D+01
      2  -0.186685D+01 -0.149947D+01 -0.576605D+00  0.132378D+01 -0.189642D+01
      3  -0.212101D+01 -0.111025D+01  0.132378D+01 -0.736655D+00 -0.328390D+01
                26            27            28            29            30 
      1  -0.189642D+01 -0.328390D+01  0.215298D+01  0.120813D+01  0.109976D+01
      2   0.370084D+00 -0.176716D+01  0.120813D+01  0.367458D+01 -0.694755D-02
      3  -0.176716D+01 -0.429653D+01  0.109976D+01 -0.694755D-02  0.154937D+01
                31            32            33            34            35 
      1   0.825106D+00  0.264243D+01 -0.886400D-01  0.194591D+01  0.712199D+00
      2   0.264243D+01 -0.203184D+00 -0.283378D+01  0.712199D+00 -0.289396D+01
      3  -0.886400D-01 -0.283378D+01  0.988869D-02  0.193642D+01 -0.745584D-02
                36            37            38            39            40 
      1   0.193642D+01  0.723228D+00 -0.147274D+01  0.706636D+00 -0.376798D+00
      2  -0.745584D-02 -0.147274D+01  0.167018D+01  0.831277D+00  0.569198D+00
      3   0.478664D-01  0.706636D+00  0.831277D+00  0.526003D+00  0.715756D+00
                41            42            43            44            45 
      1   0.569198D+00  0.715756D+00 -0.663868D+00  0.138845D+01 -0.638718D-01
      2   0.512738D+01 -0.206620D+01  0.138845D+01 -0.262623D+01  0.271704D+00
      3  -0.206620D+01  0.406142D+00 -0.638718D-01  0.271704D+00 -0.138702D+00
                46            47            48            49            50 
      1  -0.178808D+00 -0.268707D+01  0.665261D+00 -0.374756D+01  0.962059D+00
      2  -0.268707D+01  0.348290D+00 -0.550320D+00  0.962059D+00 -0.124964D+02
      3   0.665261D+00 -0.550320D+00 -0.127095D+00 -0.174208D-01  0.235621D+01
                51            52            53            54            55 
      1  -0.174208D-01  0.141298D+01 -0.651727D+00  0.189940D+00  0.566219D+01
      2   0.235621D+01 -0.651727D+00  0.180290D+01 -0.284485D+01  0.384120D+00
      3  -0.266712D+01  0.189940D+00 -0.284485D+01  0.211896D+01 -0.238431D+01
                56            57            58            59            60 
      1   0.384120D+00 -0.238431D+01 -0.204290D+01  0.280422D+01  0.827849D+00
      2   0.103680D+01 -0.202944D+00  0.280422D+01 -0.350503D+01 -0.571384D+00
      3  -0.202944D+00  0.126826D+01  0.827849D+00 -0.571384D+00 -0.626029D+00
                61            62            63            64            65 
      1  -0.183181D+01 -0.272237D+00  0.225515D+01  0.217248D+01  0.279469D+00
      2  -0.272237D+00  0.467552D+00  0.324196D+00  0.279469D+00  0.903122D+00
      3   0.225515D+01  0.324196D+00 -0.315705D+01  0.233153D+01  0.933596D+00
                66            67            68            69            70 
      1   0.233153D+01  0.222845D+00  0.113092D+01  0.710714D+00  0.332245D+01
      2   0.933596D+00  0.113092D+01  0.150998D+01  0.129784D+01  0.974772D+00
      3   0.227460D+01  0.710714D+00  0.129784D+01  0.112790D+01  0.291040D+01
                71            72            73            74            75 
      1   0.974772D+00  0.291040D+01  0.518715D+00 -0.658109D+00  0.611326D+00
      2   0.170793D+01  0.187156D+01 -0.658109D+00 -0.412863D+00 -0.107352D+00
      3   0.187156D+01  0.728082D+01  0.611326D+00 -0.107352D+00 -0.282282D+00
                76            77            78            79            80 
      1  -0.176785D+01 -0.411624D+00 -0.619196D+00  0.511487D+00 -0.174577D+00
      2  -0.411624D+00 -0.346021D+01  0.264599D+01 -0.174577D+00  0.175512D+01
      3  -0.619196D+00  0.264599D+01 -0.429851D+01 -0.258254D+00 -0.214333D+01
                81            82            83            84            85 
      1  -0.258254D+00 -0.270577D+01  0.143887D+01  0.142962D+01  0.221518D+01
      2  -0.214333D+01  0.143887D+01 -0.146591D+01 -0.141705D+01 -0.141323D+01
      3   0.398408D+01  0.142962D+01 -0.141705D+01 -0.277434D+01 -0.124102D+01
                86            87            88            89            90 
      1  -0.141323D+01 -0.124102D+01  0.986035D+00 -0.923586D+00 -0.207977D+01
      2   0.313269D+01  0.256427D+01 -0.923586D+00  0.150018D+01  0.153957D+01
      3   0.256427D+01  0.254099D+01 -0.207977D+01  0.153957D+01  0.305170D+01
                91            92            93            94            95 
      1   0.777852D+00  0.142203D+01  0.616802D-01  0.362891D+01 -0.890101D+00
      2   0.142203D+01 -0.396765D+00 -0.336780D+00 -0.890101D+00  0.483876D+01
      3   0.616802D-01 -0.336780D+00  0.260404D+00 -0.139201D+01 -0.538498D+00
                96            97            98            99           100 
      1  -0.139201D+01 -0.411877D+00 -0.440839D+00  0.682144D+00 -0.306378D+01
      2  -0.538498D+00 -0.440839D+00 -0.660235D+00  0.611482D+00 -0.105248D+01
      3   0.151324D+01  0.682144D+00  0.611482D+00 -0.138413D+01 -0.177251D+01
               101           102           103           104           105 
      1  -0.105248D+01 -0.177251D+01 -0.106894D+01 -0.178464D+01  0.228795D-01
      2  -0.301407D+01  0.299140D+00 -0.178464D+01 -0.216507D+00 -0.705324D+00
      3   0.299140D+00 -0.143825D+01  0.228795D-01 -0.705324D+00  0.361320D+00
               106           107           108           109           110 
      1  -0.330836D+01 -0.614683D+00 -0.115802D+01  0.313371D+00  0.837070D+00
      2  -0.614683D+00 -0.223635D+01  0.101408D+01  0.837070D+00 -0.112037D+01
      3  -0.115802D+01  0.101408D+01 -0.291120D+01 -0.635864D-02 -0.586684D-01
               111           112           113           114           115 
      1  -0.635864D-02  0.140828D+01 -0.840189D+00 -0.194266D+00  0.572204D+00
      2  -0.586684D-01 -0.840189D+00  0.848951D+01  0.198788D+01 -0.411100D-01
      3   0.486760D-01 -0.194266D+00  0.198788D+01  0.155401D+01 -0.123731D+00
               116           117           118           119           120 
      1  -0.411100D-01 -0.123731D+00  0.118751D+01 -0.149632D+01 -0.396486D+00
      2   0.377317D+01  0.181788D+01 -0.149632D+01  0.257668D+01  0.798288D+00
      3   0.181788D+01  0.136963D+01 -0.396486D+00  0.798288D+00  0.928356D+00
               121           122           123           124           125 
      1  -0.262347D+01  0.163657D+01  0.699675D+00 -0.275045D+00  0.537584D+00
      2   0.163657D+01 -0.540941D+01 -0.247833D+01  0.537584D+00 -0.253198D+01
      3   0.699675D+00 -0.247833D+01 -0.203779D+01  0.371624D+00 -0.132698D+01
               126 
      1   0.371624D+00
      2  -0.132698D+01
      3  -0.166744D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.301734D+01  0.718413D+00  0.456883D+01 -0.214322D+01 -0.135246D+01
      2   0.505670D+01  0.160737D+01 -0.485679D+01  0.111191D+01  0.260199D+01
      3  -0.227899D+01  0.915561D+00  0.137076D+01  0.749162D+01  0.458546D+01
                 6             7             8             9            10 
      1  -0.946746D+01  0.417408D+01 -0.698345D+00  0.439632D+01 -0.365131D+01
      2  -0.799393D+01 -0.140585D+02 -0.523366D+01 -0.114538D+02  0.112732D+02
      3  -0.228868D+01  0.327218D+01 -0.450432D+00  0.202436D+01  0.411265D+01
                11            12            13            14            15 
      1   0.655735D+00 -0.334825D+01 -0.198923D+01 -0.671928D+01 -0.116338D+02
      2   0.626393D+01  0.218911D+02  0.687062D+01 -0.852639D+00  0.496557D+00
      3  -0.174294D+02 -0.241404D+01  0.387833D+00  0.100972D+02  0.301095D+01
                16            17            18            19            20 
      1   0.126073D+00  0.548722D+01 -0.841731D+00  0.406321D+01 -0.327735D+00
      2   0.206176D+01 -0.248578D+00  0.111893D+02 -0.594745D+01 -0.408924D+01
      3  -0.366011D+01  0.355002D+01  0.722686D+00 -0.891069D+00 -0.294301D+01
                21            22            23            24            25 
      1  -0.536221D+00 -0.284058D+00 -0.709068D+00  0.127423D+01  0.510813D+00
      2   0.145241D+01 -0.623091D+01  0.232969D-01 -0.138066D+01 -0.935499D+00
      3  -0.526619D+00  0.416580D+01  0.392980D+01  0.513755D+00  0.978585D+00
                26            27            28            29            30 
      1   0.633644D+01 -0.214719D+01 -0.538286D+01 -0.307713D+01 -0.424329D+01
      2  -0.167202D+01  0.938834D+00  0.323986D+01 -0.180934D+00  0.750599D+01
      3  -0.136513D+01 -0.610787D+00  0.627113D+01 -0.392679D+01  0.403410D+01
                31            32            33            34            35 
      1  -0.143462D+01  0.100577D+02 -0.317847D+01 -0.586938D+01  0.446251D+01
      2   0.198383D+01 -0.177171D+01  0.607625D+00  0.767976D+00  0.229007D+01
      3   0.451078D+01  0.352614D+01  0.208176D+01  0.488454D+01  0.604863D+01
                36            37            38            39            40 
      1   0.114337D+01 -0.117602D+01  0.314371D+01  0.815619D+00  0.358762D+01
      2  -0.891421D+00 -0.127234D+02  0.350115D+01 -0.768540D+00 -0.144595D+01
      3   0.363776D+01  0.661008D+01 -0.627201D+01 -0.861393D+00 -0.860690D+01
                41            42            43            44            45 
      1   0.178296D+01  0.580704D+01 -0.254785D+01  0.680538D+01 -0.250213D+01
      2   0.613451D+00  0.289690D+01 -0.121149D+02  0.346164D+01  0.906797D+01
      3  -0.101600D+02 -0.121237D+01  0.174817D+01 -0.220463D+01  0.792824D-01
                46            47            48            49            50 
      1   0.108125D+01 -0.206885D+00  0.490416D+00  0.724314D+00 -0.241486D+01
      2   0.348647D+01 -0.200304D+01  0.281832D+01  0.294699D+01  0.427068D+00
      3   0.305154D+01 -0.597577D+00  0.568004D+00  0.142138D+02  0.176978D+02
                51            52            53            54            55 
      1  -0.115319D+02  0.470066D+00  0.187203D+00  0.237478D+01  0.482593D+00
      2  -0.480670D+01 -0.913281D+00 -0.529952D+01  0.963348D+00  0.203507D+01
      3  -0.215278D+01 -0.158135D+01 -0.112901D+01  0.472333D+01 -0.769967D+00
                56            57            58            59            60 
      1  -0.414157D+01 -0.134377D+01 -0.403167D+01  0.750072D+01 -0.264358D+01
      2  -0.193549D+01  0.687442D+01 -0.832194D+00  0.752738D+00 -0.170444D+01
      3  -0.927361D+01  0.859687D+00 -0.625677D+01  0.149685D+02  0.193238D+01
                61            62            63            64            65 
      1   0.122694D+01  0.294522D+01  0.233137D+00 -0.952494D+00  0.125854D+01
      2   0.407398D+01 -0.116337D+01 -0.972285D+01 -0.147738D+01 -0.262781D+00
      3  -0.582853D+00  0.279710D+01 -0.130428D+01  0.134092D+01 -0.158179D+01
                66            67            68            69            70 
      1  -0.807830D+00  0.826544D+00  0.197255D+01 -0.554971D+00 -0.237299D+00
      2   0.228728D+00  0.458318D+00 -0.886729D+00  0.479783D+00 -0.450457D+01
      3   0.126957D+01  0.540510D+00 -0.107905D+01 -0.200540D+00  0.148013D+01
                71            72            73            74            75 
      1   0.229262D+01 -0.230047D+01 -0.823338D+00  0.548258D+00 -0.441641D+00
      2  -0.296888D+00  0.499547D+00 -0.324229D+01  0.668573D+00  0.399348D+00
      3  -0.864513D+00  0.771623D+00 -0.134142D+01 -0.888201D+00 -0.293890D+00
                76            77            78            79            80 
      1   0.384982D+00 -0.567535D+01  0.310097D+01 -0.132450D+00  0.494622D+01
      2   0.394029D+01 -0.255632D+01  0.569125D+01 -0.247765D+01  0.217793D+01
      3   0.188159D+01 -0.518508D+01  0.351349D+01 -0.758330D+00  0.182562D+01
                81            82            83            84            85 
      1  -0.318214D+01  0.178849D+01 -0.167762D+01 -0.908340D+00 -0.135950D+01
      2  -0.283966D+01  0.170154D+01 -0.853641D-01  0.298885D+01 -0.270029D+01
      3  -0.260149D+01  0.102315D+01 -0.318410D+01 -0.181485D+01  0.485398D+00
                86            87            88            89            90 
      1   0.378757D+01  0.131924D+01 -0.848216D+00  0.341208D+01  0.333975D+00
      2  -0.130980D+01 -0.185033D+01 -0.739618D+00 -0.646239D+00 -0.833844D+00
      3   0.399144D+01  0.305277D+01 -0.401034D+00  0.188573D+01  0.143279D+01
                91            92            93            94            95 
      1  -0.153132D+01  0.308122D+01 -0.773318D+00  0.399273D+01 -0.891560D+01
      2  -0.174973D+01  0.921564D+00 -0.711335D-02  0.102569D+01 -0.342194D+01
      3  -0.113880D+01  0.359307D+01  0.102446D+01  0.775010D+01 -0.183822D+02
                96            97            98            99           100 
      1   0.488070D-01 -0.718356D+00  0.172436D+01  0.681329D+00  0.706844D+01
      2   0.337612D+01 -0.106615D+01  0.165633D+01 -0.692689D+00 -0.480951D+01
      3  -0.542531D-01  0.173328D+00  0.168298D+00 -0.295358D+00 -0.104184D+02
               101           102           103           104           105 
      1   0.261075D+01  0.527526D+01  0.213133D+01  0.221809D+01 -0.227595D+00
      2  -0.138736D+01 -0.266908D+01 -0.216674D+01 -0.254348D+01 -0.838847D+00
      3  -0.448646D+01 -0.469563D+01 -0.268035D+01 -0.354238D+01  0.117327D+00
               106           107           108           109           110 
      1   0.527288D+01  0.123531D+01  0.565884D+01  0.532799D+00  0.531902D+00
      2  -0.571480D+01 -0.170016D+01 -0.144404D+01  0.215816D+00  0.204154D+00
      3  -0.884686D+01 -0.149368D+01 -0.308913D+01 -0.202747D+00  0.154088D+01
               111           112           113           114           115 
      1   0.304720D+00  0.108233D+01 -0.624870D+01 -0.550235D+01  0.386358D+00
      2   0.235518D-01 -0.159046D+00  0.165703D+01  0.796881D+00 -0.694340D+00
      3  -0.274236D+00  0.549299D+01 -0.639811D+01 -0.218279D+01  0.208750D+01
               116           117           118           119           120 
      1  -0.418739D+01 -0.387265D+01  0.151789D+01 -0.311759D+01  0.947811D+00
      2   0.146253D+01  0.874227D+00  0.279194D+01 -0.342182D+01 -0.173594D+01
      3  -0.262491D+01 -0.159420D+01 -0.689835D+01  0.659188D+01  0.195367D+01
               121           122           123           124           125 
      1  -0.133832D+01  0.491503D+01 -0.955377D+00 -0.283380D+00  0.299270D+01
      2  -0.480253D+01  0.726704D+01  0.422979D+01 -0.270878D+01  0.368395D+01
      3   0.964804D+01 -0.125216D+02 -0.627739D+01  0.120610D+01 -0.614308D+01
               126 
      1  -0.175037D+00
      2   0.449144D+01
      3  -0.389660D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.643248D+01 -0.106704D+01 -0.648023D+01 -0.240444D+01  0.536196D+01
      2  -0.278370D+00 -0.389368D+01  0.553843D+01 -0.190181D+01  0.150622D+01
      3   0.671084D+01  0.496072D+01  0.941802D+00  0.430625D+01 -0.686818D+01
      4   0.339051D+01 -0.560349D+01 -0.579571D+01 -0.294959D+01  0.216655D+01
      5  -0.386869D+01 -0.826022D+01 -0.170053D+02 -0.118396D+02  0.116339D+02
      6  -0.275373D+01  0.402221D+01  0.391562D+01  0.576148D+01  0.188902D+01
                 6             7             8             9            10 
      1  -0.848734D+01 -0.220721D+02 -0.952063D+01 -0.988850D+01  0.575689D+02
      2   0.534079D+01  0.970851D+01  0.790704D+00  0.557603D+01 -0.305576D+02
      3   0.314655D+01  0.123636D+02  0.872993D+01  0.431246D+01 -0.270113D+02
      4   0.834393D+01 -0.128163D+02 -0.138669D+01 -0.863405D-01  0.545502D+01
      5  -0.393753D+01 -0.167957D+02 -0.844278D+00 -0.961905D+01  0.152486D+02
      6  -0.114729D+02  0.265371D+01 -0.964576D+01  0.140987D+01 -0.164794D+01
                11            12            13            14            15 
      1  -0.403876D+01  0.761121D+01 -0.149280D+02  0.127279D+02  0.589197D+01
      2   0.809521D+01 -0.615168D+01  0.148225D+02  0.608267D+01 -0.646794D+01
      3  -0.405645D+01 -0.145953D+01  0.105535D+00 -0.188105D+02  0.575969D+00
      4   0.278825D+02  0.173451D+01  0.320245D+02  0.995468D+00  0.106177D+01
      5  -0.244289D-01  0.341331D+02  0.163639D+01  0.198185D+01  0.382365D+01
      6   0.693346D+01  0.443803D+01  0.512032D+01 -0.950701D+01  0.108802D+02
                16            17            18            19            20 
      1   0.112077D+02  0.858672D+01  0.108925D+02 -0.733248D+00  0.585443D+01
      2  -0.106760D+02 -0.535184D+01 -0.249903D+02  0.820341D+01 -0.154063D+01
      3  -0.531724D+00 -0.323488D+01  0.140978D+02 -0.747016D+01 -0.431380D+01
      4   0.645306D+01 -0.174485D+01  0.468940D+01  0.179528D+01  0.611299D+00
      5   0.390837D+02  0.719888D+01  0.279784D+02 -0.358374D+01 -0.112833D+01
      6   0.696239D+01  0.102913D+02 -0.175045D+00 -0.363346D+01 -0.469723D+01
                21            22            23            24            25 
      1   0.618543D+01  0.168143D+00 -0.706050D+00  0.320803D+00  0.111942D+02
      2   0.288349D+01  0.205149D+01 -0.258746D+01  0.274947D+01 -0.896289D+00
      3  -0.906892D+01 -0.221963D+01  0.329351D+01 -0.307028D+01 -0.102980D+02
      4  -0.303560D+01 -0.566834D+01 -0.585060D+01  0.148151D+01  0.375156D+01
      5  -0.617447D+01  0.212785D+01 -0.885434D+00 -0.668576D+01 -0.357354D+01
      6  -0.656219D+01 -0.207655D+01  0.858317D+00 -0.215864D+01 -0.530746D+01
                26            27            28            29            30 
      1   0.160387D+01  0.680095D+01  0.639352D+01 -0.114093D+02  0.974130D-01
      2   0.971298D+01  0.629808D+01 -0.234784D+00  0.161746D+02 -0.638655D-02
      3  -0.113168D+02 -0.130990D+02 -0.615874D+01 -0.476527D+01 -0.910264D-01
      4   0.123749D+01 -0.566239D+01  0.209935D+01  0.391149D+01  0.478264D+01
      5  -0.364971D+01 -0.892332D+01 -0.204964D+01  0.317228D+00  0.520040D+01
      6  -0.187885D+01 -0.869754D+01  0.434194D+01 -0.162507D+01  0.749574D+01
                31            32            33            34            35 
      1  -0.553292D+01  0.986017D+00  0.865467D+01 -0.335479D+01  0.915524D+01
      2   0.934486D+01 -0.196627D+01 -0.133056D+02  0.413969D+01 -0.187608D+02
      3  -0.381193D+01  0.980252D+00  0.465091D+01 -0.784904D+00  0.960551D+01
      4   0.832020D+01  0.925817D+01 -0.383307D+01  0.352237D+01 -0.485123D+01
      5  -0.625148D+00 -0.240760D+01  0.225292D+01  0.434999D+01  0.903628D+00
      6  -0.153153D+01 -0.164074D+02  0.406595D+01  0.539921D+01  0.134595D+00
                36            37            38            39            40 
      1   0.118900D+01 -0.636718D+01 -0.468020D+01  0.172998D+01 -0.170636D+01
      2  -0.369826D+01  0.119139D+01  0.186080D+01 -0.831979D+01  0.368448D+01
      3   0.250926D+01  0.517579D+01  0.281939D+01  0.658981D+01 -0.197812D+01
      4   0.603745D+01 -0.494652D+01  0.118148D+01  0.237817D+01 -0.989546D+01
      5  -0.417536D+01  0.786381D+01  0.267591D+01 -0.372830D+01  0.481905D+01
      6  -0.195200D+01  0.720594D+00 -0.269977D+00  0.151170D+00 -0.213287D+01
                41            42            43            44            45 
      1   0.171908D+02 -0.299988D+01  0.132575D+02  0.195834D+01 -0.614217D-01
      2  -0.283026D+02 -0.885918D+00 -0.107866D+02  0.302350D+01 -0.100736D+01
      3   0.111117D+02  0.388580D+01 -0.247089D+01 -0.498183D+01  0.106878D+01
      4   0.188202D+02 -0.511141D+01  0.855765D+01 -0.240909D+01  0.210946D+01
      5  -0.831304D+01  0.452049D+01 -0.801114D+00  0.182022D+01  0.933516D+01
      6   0.766583D+01 -0.999056D+01  0.282573D+01  0.222478D+00  0.281581D+01
                46            47            48            49            50 
      1   0.346170D+01 -0.641342D+01  0.988350D+00 -0.647043D+01 -0.294783D+02
      2   0.360563D+01  0.270886D+01  0.270676D+00  0.169302D+00  0.530582D+02
      3  -0.706733D+01  0.370456D+01 -0.125903D+01  0.630112D+01 -0.235799D+02
      4  -0.871133D+01  0.138210D+02 -0.348944D+01  0.189709D+02 -0.353121D+02
      5   0.347859D+01 -0.336610D+01  0.590499D+01 -0.258611D+01  0.109147D+02
      6  -0.232319D+01  0.159391D+01 -0.196622D+01  0.318001D+01 -0.113196D+02
                51            52            53            54            55 
      1   0.698905D+01  0.369649D+00  0.354423D+01 -0.791417D+01  0.409892D+02
      2  -0.512385D+01  0.161210D+01 -0.471505D+01  0.440868D+01 -0.262914D+02
      3  -0.186520D+01 -0.198175D+01  0.117082D+01  0.350549D+01 -0.146978D+02
      4   0.661397D+01 -0.451048D+01  0.486370D+01 -0.870556D+01  0.340749D+01
      5  -0.992366D+01  0.484268D+01 -0.952882D+01  0.638755D+01 -0.158390D+02
      6   0.166494D+02 -0.282653D+01  0.151821D+02 -0.695003D+01  0.849111D+00
                56            57            58            59            60 
      1   0.260124D+01 -0.842905D+01 -0.694019D+01  0.820793D+01  0.261782D+01
      2   0.511645D-01  0.103878D+02  0.637414D+01 -0.440532D+01 -0.227876D+01
      3  -0.265240D+01 -0.195880D+01  0.566048D+00 -0.380261D+01 -0.339060D+00
      4   0.100273D+02 -0.689747D+00  0.132247D+02 -0.957704D+01 -0.265204D+01
      5  -0.664260D+00  0.157305D+02  0.356522D+01 -0.352646D+01 -0.319720D+01
      6  -0.124280D+01  0.870953D+00 -0.238075D+01  0.300344D+01  0.641783D+01
                61            62            63            64            65 
      1  -0.113237D+02 -0.146327D+01  0.310758D+01  0.239286D+01 -0.148699D+01
      2   0.107761D+02  0.310952D+00 -0.138297D+02 -0.634238D+01  0.226077D+00
      3   0.547554D+00  0.115232D+01  0.107221D+02  0.394952D+01  0.126092D+01
      4  -0.348595D+01 -0.141464D+01  0.746893D+00  0.378497D+01  0.539347D+01
      5   0.161619D+02  0.176960D+01 -0.196811D+02  0.883924D+01  0.343136D+01
      6  -0.996081D+00  0.436484D+01  0.915085D+00  0.468716D+01  0.410063D+01
                66            67            68            69            70 
      1  -0.224749D+01 -0.113019D+01 -0.447049D+01 -0.354591D+01 -0.427977D+01
      2  -0.543059D+01  0.297503D+00  0.169815D+01  0.101236D+01 -0.404907D+01
      3   0.767808D+01  0.832686D+00  0.277233D+01  0.253356D+01  0.832884D+01
      4   0.395562D+01  0.464571D+01  0.338847D+01  0.307057D+01  0.262032D+01
      5   0.116063D+02  0.215293D+01  0.302816D+01  0.307540D+01  0.100271D+02
      6   0.517842D+01  0.401735D+01  0.526326D+01  0.844919D+01  0.542420D+01
                71            72            73            74            75 
      1  -0.506947D+01 -0.151716D+02  0.562877D+00  0.163399D+01 -0.218342D+01
      2  -0.117277D+01 -0.137141D+02 -0.750561D+00  0.372556D-01  0.424084D+00
      3   0.624224D+01  0.288857D+02  0.187684D+00 -0.167124D+01  0.175934D+01
      4   0.346407D+01  0.533843D+01  0.749529D+00  0.299888D+01 -0.126096D+01
      5   0.389271D+01  0.160523D+02 -0.104134D+01 -0.151071D+01  0.546473D+01
      6   0.845257D+01  0.149697D+02 -0.253593D+01  0.106171D+00 -0.511912D+00
                76            77            78            79            80 
      1   0.420731D+01 -0.749986D+01  0.112334D+02 -0.299164D+00  0.670503D+01
      2  -0.288600D+01  0.181055D+01 -0.723127D-01  0.755786D+00  0.137285D+01
      3  -0.132131D+01  0.568931D+01 -0.111610D+02 -0.456622D+00 -0.807788D+01
      4   0.298995D+01  0.528093D+01 -0.390760D+01  0.470177D-01 -0.120586D+01
      5  -0.418240D+00 -0.660873D+01  0.104554D+02  0.437948D+01  0.405029D+01
      6  -0.166478D+00 -0.126564D+02  0.133869D+02 -0.105380D+01  0.100094D+02
                81            82            83            84            85 
      1  -0.113974D+02  0.764575D+01 -0.190345D+01 -0.123023D+01 -0.223478D+01
      2  -0.636240D+01 -0.574458D+01  0.196920D+01  0.497479D+01  0.222959D+01
      3   0.177598D+02 -0.190117D+01 -0.657483D-01 -0.374456D+01  0.519395D-02
      4   0.171101D+01 -0.741401D+01  0.826402D+01  0.696021D+01  0.810042D+01
      5  -0.800034D+01 -0.109061D+02  0.821533D+01  0.146461D+02  0.875111D+01
      6  -0.116903D+02  0.529951D+01 -0.435180D+01 -0.431028D+01 -0.550931D+01
                86            87            88            89            90 
      1  -0.385449D+01 -0.319837D+01  0.100518D+01 -0.189591D+01 -0.386489D+01
      2   0.310381D+01 -0.175798D+01  0.348797D+01 -0.184619D+01 -0.703681D+01
      3   0.750678D+00  0.495634D+01 -0.449316D+01  0.374210D+01  0.109017D+02
      4  -0.120095D+02 -0.925491D+01  0.457161D+01 -0.483121D+01 -0.669788D+01
      5  -0.108265D+02 -0.109355D+02  0.110380D+02 -0.716622D+01 -0.132575D+02
      6   0.105043D+02  0.105035D+02 -0.385982D+01  0.833894D+01  0.849553D+01
                91            92            93            94            95 
      1  -0.738382D+00  0.406854D+01 -0.534852D-01  0.149028D+02 -0.507691D+01
      2   0.287504D+01 -0.204868D+01 -0.116411D+01 -0.109395D+02  0.554993D+01
      3  -0.213666D+01 -0.201986D+01  0.121760D+01 -0.396332D+01 -0.473023D+00
      4   0.703135D+01  0.859956D+00 -0.165973D+01  0.143543D+01  0.159543D+02
      5   0.496142D+00 -0.237204D+01 -0.162686D+00 -0.765906D+01 -0.147459D+01
      6  -0.134013D+01 -0.486925D+00  0.201302D+01 -0.162234D+01 -0.520950D+01
                96            97            98            99           100 
      1  -0.338128D+01  0.107656D+01  0.258461D+00 -0.879677D+00  0.232517D+01
      2   0.422497D+01 -0.300061D+00  0.523213D+00 -0.147241D+01 -0.397924D+01
      3  -0.843690D+00 -0.776497D+00 -0.781674D+00  0.235208D+01  0.165407D+01
      4  -0.360781D+01 -0.191541D+01 -0.264498D+01  0.305215D+01 -0.483753D+01
      5   0.759002D+01  0.312395D+01  0.268910D+01 -0.334611D+01  0.274888D+01
      6   0.155616D+01  0.170320D+01  0.267266D+01 -0.312029D+01 -0.502190D+01
               101           102           103           104           105 
      1   0.842074D+01 -0.492572D+00  0.364391D+01  0.148506D+01  0.198211D+01
      2  -0.115045D+02  0.142789D+00 -0.543205D+01 -0.128148D+00 -0.192610D+01
      3   0.308377D+01  0.349783D+00  0.178815D+01 -0.135691D+01 -0.560118D-01
      4   0.460555D+01 -0.452864D+01  0.345945D+01 -0.254180D+01  0.210595D+01
      5  -0.234450D-01  0.122886D+01  0.442096D+00  0.207686D+01 -0.163645D+01
      6   0.315191D+01 -0.734285D+01  0.241461D+01 -0.176502D+01  0.256234D+01
               106           107           108           109           110 
      1   0.246439D+00  0.621751D+01 -0.489826D+01 -0.104600D+01  0.371491D+01
      2  -0.254977D+01 -0.672695D+01 -0.474717D+00  0.284214D+01 -0.675069D+01
      3   0.230333D+01  0.509438D+00  0.537297D+01 -0.179614D+01  0.303577D+01
      4  -0.659400D+01  0.241525D+01 -0.502864D+01  0.254642D-01  0.555799D+01
      5   0.284675D+01 -0.115617D+01  0.266823D+01 -0.538241D+00  0.108829D+01
      6  -0.474637D+01  0.482893D+01 -0.103755D+02  0.911517D+00 -0.108627D+01
               111           112           113           114           115 
      1   0.137008D+00  0.217683D+01 -0.265044D+02 -0.675933D+01  0.530692D-01
      2  -0.105706D-01 -0.404070D+01  0.459204D+02  0.108952D+02 -0.268604D+00
      3  -0.126437D+00  0.186387D+01 -0.194160D+02 -0.413589D+01  0.215535D+00
      4   0.106475D+01  0.474475D+01  0.161034D+00 -0.175850D+00  0.121911D+01
      5   0.167608D+01 -0.202135D+00  0.119044D+01  0.704022D+00  0.138715D+01
      6  -0.537431D+00 -0.130582D+01  0.147796D+02  0.891329D+01 -0.528556D+00
               116           117           118           119           120 
      1  -0.122670D+02 -0.668700D+01 -0.195215D+01  0.878236D+01  0.398197D+01
      2   0.185197D+02  0.779337D+01  0.342599D+01 -0.742348D+01 -0.334642D+01
      3  -0.625276D+01 -0.110636D+01 -0.147384D+01 -0.135888D+01 -0.635553D+00
      4   0.100431D+01  0.380853D+00  0.122818D+01 -0.362499D+01 -0.810495D+00
      5   0.101589D+01  0.671409D+00 -0.113729D+01  0.122701D+01 -0.222845D+00
      6   0.131695D+02  0.841159D+01  0.244645D+01 -0.614821D+01 -0.283206D+01
               121           122           123           124           125 
      1   0.142098D+02 -0.189601D+02 -0.905473D+01  0.311168D+01 -0.755019D+01
      2  -0.969674D+01  0.198418D+02  0.706974D+01 -0.761239D+00  0.458257D+01
      3  -0.451305D+01 -0.881614D+00  0.198499D+01 -0.235045D+01  0.296762D+01
      4  -0.134966D+01  0.123237D+02  0.557616D+01 -0.142056D+01  0.750375D+01
      5  -0.164356D+00  0.321638D+01  0.389418D+01  0.198262D+01  0.206265D+01
      6  -0.405695D+01  0.125068D+02  0.853468D+01 -0.259206D+01  0.974370D+01
               126 
      1  -0.675860D+01
      2   0.297829D+01
      3   0.378032D+01
      4   0.211516D+01
      5   0.362099D+01
      6   0.554869D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.180415D+01      0.458569D+01      0.152962D+02
   x         -0.547114D+00     -0.139063D+01     -0.463863D+01
   y          0.162828D+01      0.413868D+01      0.138051D+02
   z          0.551660D+00      0.140218D+01      0.467717D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.681954D+02      0.101055D+02      0.112439D+02
   aniso      0.930910D+01      0.137947D+01      0.153486D+01
   xx         0.716604D+02      0.106190D+02      0.118152D+02
   yx         0.243582D+01      0.360951D+00      0.401612D+00
   yy         0.701116D+02      0.103895D+02      0.115598D+02
   zx         0.618175D+00      0.916041D-01      0.101923D+00
   zy         0.503304D+00      0.745819D-01      0.829836D-01
   zz         0.628142D+02      0.930810D+01      0.103567D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.740789D+02      0.109774D+02      0.122140D+02
   aniso      0.103680D+02      0.153638D+01      0.170946D+01
   xx         0.780529D+02      0.115662D+02      0.128692D+02
   yx         0.305777D+01      0.453115D+00      0.504158D+00
   yy         0.758865D+02      0.112452D+02      0.125120D+02
   zx        -0.288837D+00     -0.428012D-01     -0.476228D-01
   zy        -0.394417D+00     -0.584466D-01     -0.650306D-01
   zz         0.682973D+02      0.101206D+02      0.112607D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -1.24641604         -2.03519886          1.24324173
    16         -3.93449348         -0.07327055          0.32594033
     6          1.27263411         -0.61969111          1.20752953
     7          1.38492540          1.66648138          2.75516855
     6          2.05435184          0.01528484         -1.52550917
     8          1.62225679         -1.35295206         -3.28555090
     8          3.30291008          2.19478524         -1.74161525
     1          2.73660394         -1.91549721          1.88735268
     1         -1.15485379         -3.67762515          0.01352977
     1         -1.66511488         -2.67009889          3.15755579
     1          3.28340613          2.94013493         -0.03665214
     1         -0.30897994          2.57143491          2.70138140
     1          1.81222594          1.28242030          4.57722152
     1         -3.33061289          0.07916722         -2.13585874

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.180415D+01      0.458569D+01      0.152962D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.180415D+01      0.458569D+01      0.152962D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.681954D+02      0.101055D+02      0.112439D+02
   aniso      0.930910D+01      0.137947D+01      0.153486D+01
   xx         0.721405D+02      0.106901D+02      0.118944D+02
   yx         0.274072D+01      0.406133D+00      0.451884D+00
   yy         0.640441D+02      0.949035D+01      0.105594D+02
   zx         0.106433D+01      0.157717D+00      0.175484D+00
   zy         0.195503D+01      0.289706D+00      0.322341D+00
   zz         0.684016D+02      0.101361D+02      0.112779D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.740789D+02      0.109774D+02      0.122140D+02
   aniso      0.103680D+02      0.153638D+01      0.170946D+01
   xx         0.780391D+02      0.115642D+02      0.128669D+02
   yx         0.395642D+01      0.586280D+00      0.652325D+00
   yy         0.706593D+02      0.104706D+02      0.116501D+02
   zx         0.867800D+00      0.128595D+00      0.143081D+00
   zy         0.236456D+01      0.350392D+00      0.389864D+00
   zz         0.735382D+02      0.108972D+02      0.121248D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-F16-27\Freq\RwB97XD\Gen\C3H7N1O2S1\PIERPA\13-Aug-2021\0\\
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq\\ROA calculations.\\0,1\C,-1.038368
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 AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT,
 FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS,
 SERMONS IN STONES, AND GOOD IN EVERYTHING.
 I WOULD NOT CHANGE IT. -- W. SHAKESPEARE
 AS YOU LIKE IT, ACT II, SCENE 1.
 Job cpu time:       0 days  1 hours 17 minutes 36.9 seconds.
 Elapsed time:       0 days  0 hours  9 minutes 44.1 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Fri Aug 13 11:17:22 2021.
